4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine

C117H80N4OS3 — CID 157334645

About 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine

4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine (PubChem CID 157334645) has the molecular formula C117H80N4OS3 and a molecular weight of 1654.15 g/mol. Its IUPAC name is 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine.

Molecular Properties

• Compound Name: 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine
• PubChem CID: 157334645
• Molecular Formula: C117H80N4OS3
• Molecular Weight: 1654.15 g/mol
• Exact Mass: 1652.55
• IUPAC Name: 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine
• SMILES: CC(C)(C)c1ccc2c(c1)cc(-c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccc3c4ccccc4sc3c12.COc1ccc(-c2cc3cccc(-c4cccnc4)c3c3c2ccc2c4ccccc4sc23)cc1.[C-]#[N+]c1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c5ccc6ccccc6c5sc4c3c2c1
• InChI: InChI=1S/C43H26N2S.C42H33NS.C32H21NOS/c1-44-31-20-16-30-26-39(29-17-21-34(22-18-29)45(32-11-4-2-5-12-32)33-13-6-3-7-14-33)36-24-25-38-37-23-19-28-10-8-9-15-35(28)42(37)46-43(38)41(36)40(30)27-31;1-42(2,3)30-20-23-34-29(26-30)27-38(36-24-25-37-35-16-10-11-17-39(35)44-41(37)40(34)36)28-18-21-33(22-19-28)43(31-12-6-4-7-13-31)32-14-8-5-9-15-32;1-34-23-13-11-20(12-14-23)28-18-21-6-4-9-24(22-7-5-17-33-19-22)30(21)31-26(28)15-16-27-25-8-2-3-10-29(25)35-32(27)31/h2-27H;4-27H,1-3H3;2-19H,1H3
• InChIKey: BFRSDSUASMYFSY-UHFFFAOYSA-N
• XLogP: 35.10
• TPSA: 32.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.15
LogP ≤ 5	35.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine?

The IUPAC name of 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine (CID 157334645) is 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine.

What is the SMILES notation for 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine?

The canonical SMILES for 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine is CC(C)(C)c1ccc2c(c1)cc(-c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccc3c4ccccc4sc3c12.COc1ccc(-c2cc3cccc(-c4cccnc4)c3c3c2ccc2c4ccccc4sc23)cc1.[C-]#[N+]c1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c5ccc6ccccc6c5sc4c3c2c1.

What is the InChIKey of 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine?

The InChIKey is BFRSDSUASMYFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S.C42H33NS.C32H21NOS/c1-44-31-20-16-30-26-39(29-17-21-34(22-18-29)45(32-11-4-2-5-12-32)33-13-6-3-7-14-33)36-24-25-38-37-23-19-28-10-8-9-15-35(28)42(37)46-43(38)41(36)40(30)27-31;1-42(2,3)30-20-23-34-29(26-30)27-38(36-24-25-37-35-16-10-11-17-39(35)44-41(37)40(34)36)28-18-21-33(22-19-28)43(31-12-6-4-7-13-31)32-14-8-5-9-15-32;1-34-23-13-11-20(12-14-23)28-18-21-6-4-9-24(22-7-5-17-33-19-22)30(21)31-26(28)15-16-27-25-8-2-3-10-29(25)35-32(27)31/h2-27H;4-27H,1-3H3;2-19H,1H3.

What are the key properties of 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine?

4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine has a molecular weight of 1654.15 g/mol, XLogP of 35.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(18-tert-butyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-14-yl)-N,N-diphenylaniline;4-(5-isocyano-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-10-yl)-N,N-diphenylaniline;3-[14-(4-methoxyphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-20-yl]pyridine is sourced from PubChem (CID 157334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).