N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine

C129H105N3OS4 — CID 163871161

About N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine

N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine (PubChem CID 163871161) has the molecular formula C129H105N3OS4 and a molecular weight of 1841.55 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine
• PubChem CID: 163871161
• Molecular Formula: C129H105N3OS4
• Molecular Weight: 1841.55 g/mol
• Exact Mass: 1839.71
• IUPAC Name: N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2C1(C)C.CC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2C1(C)C.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3c-4ccc4sc5ccccc5c34)cc21
• InChI: InChI=1S/C45H39NS.C42H33NOS.C42H33NS2/c1-43(2)36-18-12-10-16-31(36)32-22-20-29(26-37(32)43)46(28-14-8-7-9-15-28)30-21-23-33-34-24-25-40-41(35-17-11-13-19-39(35)47-40)42(34)45(5,6)44(3,4)38(33)27-30;1-41(2)34-24-27(18-20-29(34)32-22-23-38-39(40(32)42(41,3)4)33-15-9-11-17-37(33)45-38)43(26-12-6-5-7-13-26)28-19-21-31-30-14-8-10-16-35(30)44-36(31)25-28;1-41(2)34-25-28(18-20-29(34)31-21-23-38-39(40(31)42(41,3)4)32-15-9-11-17-36(32)45-38)43(26-12-6-5-7-13-26)27-19-22-37-33(24-27)30-14-8-10-16-35(30)44-37/h7-27H,1-6H3;2*5-25H,1-4H3
• InChIKey: PKXIYMHCHVUQLQ-UHFFFAOYSA-N
• XLogP: 38.85
• TPSA: 22.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1841.55
LogP ≤ 5	38.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine?

The IUPAC name of N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine (CID 163871161) is N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine is CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2C1(C)C.CC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2C1(C)C.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3c-4ccc4sc5ccccc5c34)cc21.

What is the InChIKey of N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine?

The InChIKey is PKXIYMHCHVUQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39NS.C42H33NOS.C42H33NS2/c1-43(2)36-18-12-10-16-31(36)32-22-20-29(26-37(32)43)46(28-14-8-7-9-15-28)30-21-23-33-34-24-25-40-41(35-17-11-13-19-39(35)47-40)42(34)45(5,6)44(3,4)38(33)27-30;1-41(2)34-24-27(18-20-29(34)32-22-23-38-39(40(32)42(41,3)4)33-15-9-11-17-37(33)45-38)43(26-12-6-5-7-13-26)28-19-21-31-30-14-8-10-16-35(30)44-36(31)25-28;1-41(2)34-25-28(18-20-29(34)31-21-23-38-39(40(31)42(41,3)4)32-15-9-11-17-36(32)45-38)43(26-12-6-5-7-13-26)27-19-22-37-33(24-27)30-14-8-10-16-35(30)44-37/h7-27H,1-6H3;2*5-25H,1-4H3.

What are the key properties of N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine?

N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine has a molecular weight of 1841.55 g/mol, XLogP of 38.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine is sourced from PubChem (CID 163871161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).