13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

C122H110B2N6O2S2 — CID 174007326

About 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 174007326) has the molecular formula C122H110B2N6O2S2 and a molecular weight of 1778.02 g/mol. Its IUPAC name is 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 174007326
• Molecular Formula: C122H110B2N6O2S2
• Molecular Weight: 1778.02 g/mol
• Exact Mass: 1776.83
• IUPAC Name: 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)Cc5cccc6c5sc5cccc(N7c8cc(N9c%10ccc(C(C)(C)C)cc%10C%10(C)CCCCC9%10C)ccc8B8c9c7cc(C)cc9-n7c9c8cc(C(C)(C)C)cc9c8oc9ccccc9c87)c56)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C122H110B2N6O2S2/c1-68-55-96-105-98(57-68)127-107-82(111-109(127)79-33-18-21-39-100(79)131-111)59-73(116(6,7)8)63-88(107)123(105)86-47-45-75(129-90-49-43-71(115(3,4)5)61-84(90)119(14)51-24-26-53-121(119,129)16)65-94(86)125(96)92-37-30-42-103-104(92)81-36-28-31-70(113(81)134-103)67-118(12,13)72-44-50-91-85(62-72)120(15)52-25-27-54-122(120,17)130(91)76-46-48-87-95(66-76)126(93-38-29-35-78-77-32-20-23-41-102(77)133-114(78)93)97-56-69(2)58-99-106(97)124(87)89-64-74(117(9,10)11)60-83-108(89)128(99)110-80-34-19-22-40-101(80)132-112(83)110/h18-23,28-50,55-66H,24-27,51-54,67H2,1-17H3
• InChIKey: GNYITKKTRUKBST-UHFFFAOYSA-N
• XLogP: 29.85
• TPSA: 49.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1778.02
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (CID 174007326) is 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)Cc5cccc6c5sc5cccc(N7c8cc(N9c%10ccc(C(C)(C)C)cc%10C%10(C)CCCCC9%10C)ccc8B8c9c7cc(C)cc9-n7c9c8cc(C(C)(C)C)cc9c8oc9ccccc9c87)c56)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1sc1ccccc12.

What is the InChIKey of 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is GNYITKKTRUKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H110B2N6O2S2/c1-68-55-96-105-98(57-68)127-107-82(111-109(127)79-33-18-21-39-100(79)131-111)59-73(116(6,7)8)63-88(107)123(105)86-47-45-75(129-90-49-43-71(115(3,4)5)61-84(90)119(14)51-24-26-53-121(119,129)16)65-94(86)125(96)92-37-30-42-103-104(92)81-36-28-31-70(113(81)134-103)67-118(12,13)72-44-50-91-85(62-72)120(15)52-25-27-54-122(120,17)130(91)76-46-48-87-95(66-76)126(93-38-29-35-78-77-32-20-23-41-102(77)133-114(78)93)97-56-69(2)58-99-106(97)124(87)89-64-74(117(9,10)11)60-83-108(89)128(99)110-80-34-19-22-40-101(80)132-112(83)110/h18-23,28-50,55-66H,24-27,51-54,67H2,1-17H3.

What are the key properties of 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 1778.02 g/mol, XLogP of 29.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13-tert-butyl-23-dibenzothiophen-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-yl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-1-yl]-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 174007326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).