6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene

C84H52N2OS — CID 146262337

About 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene

6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene (PubChem CID 146262337) has the molecular formula C84H52N2OS and a molecular weight of 1137.42 g/mol. Its IUPAC name is 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene
• PubChem CID: 146262337
• Molecular Formula: C84H52N2OS
• Molecular Weight: 1137.42 g/mol
• Exact Mass: 1136.38
• IUPAC Name: 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3c-4cc4ccc5c6c(cc7c8oc9ccccc9c8c3c4c75)sc3ccccc36)ccc2-c2c1c1cc3c(cc1c1cc4c5ccccc5n(-c5ccccc5)c4cc21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C84H52N2OS/c1-83(2)65-38-45(31-34-50(65)62-37-47-33-36-56-75-55-26-14-18-30-72(55)88-73(75)44-64-76(56)74(47)79(81(62)83)78-54-25-13-17-29-71(54)87-82(64)78)46-32-35-53-66(39-46)84(3,4)80-63-43-70-60(52-24-12-16-28-68(52)86(70)49-21-9-6-10-22-49)41-58(63)57-40-59-51-23-11-15-27-67(51)85(48-19-7-5-8-20-48)69(59)42-61(57)77(53)80/h5-44H,1-4H3
• InChIKey: GRRVZJSXQKESHW-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.42
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene?

The IUPAC name of 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene (CID 146262337) is 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene.

What is the SMILES notation for 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene?

The canonical SMILES for 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene is CC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3c-4cc4ccc5c6c(cc7c8oc9ccccc9c8c3c4c75)sc3ccccc36)ccc2-c2c1c1cc3c(cc1c1cc4c5ccccc5n(-c5ccccc5)c4cc21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene?

The InChIKey is GRRVZJSXQKESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52N2OS/c1-83(2)65-38-45(31-34-50(65)62-37-47-33-36-56-75-55-26-14-18-30-72(55)88-73(75)44-64-76(56)74(47)79(81(62)83)78-54-25-13-17-29-71(54)87-82(64)78)46-32-35-53-66(39-46)84(3,4)80-63-43-70-60(52-24-12-16-28-68(52)86(70)49-21-9-6-10-22-49)41-58(63)57-40-59-51-23-11-15-27-67(51)85(48-19-7-5-8-20-48)69(59)42-61(57)77(53)80/h5-44H,1-4H3.

What are the key properties of 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene?

6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene has a molecular weight of 1137.42 g/mol, XLogP of 23.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(34,34-dimethyl-9-oxa-14-thiadecacyclo[20.13.2.02,10.03,8.011,37.013,21.015,20.025,36.027,35.028,33]heptatriaconta-1(36),2(10),3,5,7,11,13(21),15,17,19,22(37),23,25,27(35),28(33),29,31-heptadecaen-31-yl)-9,9-dimethyl-14,33-diphenyl-14,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.027,32]pentatriaconta-1,3(8),4,6,10,12,15,17,19,21,23,25,27,29,31,34-hexadecaene is sourced from PubChem (CID 146262337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).