N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione

C118H96N8O8S3 — CID 164992643

About N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione

N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione (PubChem CID 164992643) has the molecular formula C118H96N8O8S3 and a molecular weight of 1850.31 g/mol. Its IUPAC name is N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione.

Molecular Properties

• Compound Name: N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione
• PubChem CID: 164992643
• Molecular Formula: C118H96N8O8S3
• Molecular Weight: 1850.31 g/mol
• Exact Mass: 1848.65
• IUPAC Name: N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione
• SMILES: CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2cc3sc4cc5c(cc4c3cc21)C(C)(C)C(/C=C1\C(=O)C(=O)c2ccccc21)=C5.CC1(C)C(N=C2C(=O)C3CC4CCCCC4CC3C2=O)=Cc2cc3sc4cc5c(cc4c3cc21)C(C)(C)C(N=C1C(=O)C2CC3CCCCC3CC2C1=O)=C5.[C-]#[N+]/C(C#N)=N/C1=Cc2cc3sc4cc5c(cc4c3cc2C1(C)C)C(C)(C)C(/N=C(\C#N)[N+]#[C-])=C5
• InChI: InChI=1S/C48H50N2O4S.C42H28O4S.C28H18N6S/c1-47(2)35-21-29-30-22-36-28(20-40(48(36,3)4)50-42-45(53)33-15-25-11-7-8-12-26(25)16-34(33)46(42)54)18-38(30)55-37(29)17-27(35)19-39(47)49-41-43(51)31-13-23-9-5-6-10-24(23)14-32(31)44(41)52;1-41(2)23(17-31-25-9-5-7-11-27(25)37(43)39(31)45)13-21-15-35-29(19-33(21)41)30-20-34-22(16-36(30)47-35)14-24(42(34,3)4)18-32-26-10-6-8-12-28(26)38(44)40(32)46;1-27(2)19-11-17-18-12-20-16(10-24(28(20,3)4)34-26(14-30)32-6)8-22(18)35-21(17)7-15(19)9-23(27)33-25(13-29)31-5/h17-26,31-34H,5-16H2,1-4H3;5-20H,1-4H3;7-12H,1-4H3/b;31-17-,32-18-;33-25+,34-26+
• InChIKey: QFSBIKYDIPNYGR-YRXQOFBCSA-N
• XLogP: 26.27
• TPSA: 242.30 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.31
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione?

The IUPAC name of N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione (CID 164992643) is N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione.

What is the SMILES notation for N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione?

The canonical SMILES for N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione is CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2cc3sc4cc5c(cc4c3cc21)C(C)(C)C(/C=C1\C(=O)C(=O)c2ccccc21)=C5.CC1(C)C(N=C2C(=O)C3CC4CCCCC4CC3C2=O)=Cc2cc3sc4cc5c(cc4c3cc21)C(C)(C)C(N=C1C(=O)C2CC3CCCCC3CC2C1=O)=C5.[C-]#[N+]/C(C#N)=N/C1=Cc2cc3sc4cc5c(cc4c3cc2C1(C)C)C(C)(C)C(/N=C(\C#N)[N+]#[C-])=C5.

What is the InChIKey of N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione?

The InChIKey is QFSBIKYDIPNYGR-YRXQOFBCSA-N. The full InChI is InChI=1S/C48H50N2O4S.C42H28O4S.C28H18N6S/c1-47(2)35-21-29-30-22-36-28(20-40(48(36,3)4)50-42-45(53)33-15-25-11-7-8-12-26(25)16-34(33)46(42)54)18-38(30)55-37(29)17-27(35)19-39(47)49-41-43(51)31-13-23-9-5-6-10-24(23)14-32(31)44(41)52;1-41(2)23(17-31-25-9-5-7-11-27(25)37(43)39(31)45)13-21-15-35-29(19-33(21)41)30-20-34-22(16-36(30)47-35)14-24(42(34,3)4)18-32-26-10-6-8-12-28(26)38(44)40(32)46;1-27(2)19-11-17-18-12-20-16(10-24(28(20,3)4)34-26(14-30)32-6)8-22(18)35-21(17)7-15(19)9-23(27)33-25(13-29)31-5/h17-26,31-34H,5-16H2,1-4H3;5-20H,1-4H3;7-12H,1-4H3/b;31-17-,32-18-;33-25+,34-26+.

What are the key properties of N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione?

N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione has a molecular weight of 1850.31 g/mol, XLogP of 26.27, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[16-[[cyano(isocyano)methylidene]amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,2-dione is sourced from PubChem (CID 164992643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).