13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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

C133H132B2N6S2 — CID 174007332

About 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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

13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 174007332) has the molecular formula C133H132B2N6S2 and a molecular weight of 1900.32 g/mol. Its IUPAC name is 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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: 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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: 174007332
• Molecular Formula: C133H132B2N6S2
• Molecular Weight: 1900.32 g/mol
• Exact Mass: 1899.01
• IUPAC Name: 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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: CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N3c5ccc(C(C)(C)c6cccc7c6sc6cccc(N8c9cc(N%10c%11ccc(C(C)(C)C)cc%11C%11(C)CCCCC%10%11C)ccc9B9c%10c8cc(C(C)(C)C)cc%10-n8c%10c(c%11cc(C(C)(C)C)cc9c%118)C(C)(C)c8ccccc8-%10)c67)cc5C5(C)CCCCC35C)cc1N2c1cccc2c1sc1ccccc12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C133H132B2N6S2/c1-122(2,3)75-51-57-99-93(65-75)130(22)59-32-34-61-132(130,24)140(99)81-53-55-95-103(73-81)136(105-69-79(125(10,11)12)71-107-114(105)134(95)97-67-77(123(4,5)6)63-88-112-118(138(107)116(88)97)85-40-26-29-44-90(85)128(112,18)19)101-47-38-50-110-111(101)87-43-36-46-92(120(87)143-110)127(16,17)76-52-58-100-94(66-76)131(23)60-33-35-62-133(131,25)141(100)82-54-56-96-104(74-82)137(102-48-37-42-84-83-39-28-31-49-109(83)142-121(84)102)106-70-80(126(13,14)15)72-108-115(106)135(96)98-68-78(124(7,8)9)64-89-113-119(139(108)117(89)98)86-41-27-30-45-91(86)129(113,20)21/h26-31,36-58,63-74H,32-35,59-62H2,1-25H3
• InChIKey: BMUFJNBOJIWOIW-UHFFFAOYSA-N
• XLogP: 32.45
• TPSA: 22.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1900.32
LogP ≤ 5	32.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 174007332) is 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 CC(C)(C)c1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N3c5ccc(C(C)(C)c6cccc7c6sc6cccc(N8c9cc(N%10c%11ccc(C(C)(C)C)cc%11C%11(C)CCCCC%10%11C)ccc9B9c%10c8cc(C(C)(C)C)cc%10-n8c%10c(c%11cc(C(C)(C)C)cc9c%118)C(C)(C)c8ccccc8-%10)c67)cc5C5(C)CCCCC35C)cc1N2c1cccc2c1sc1ccccc12)C(C)(C)c1ccccc1-4.

What is the InChIKey of 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 BMUFJNBOJIWOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H132B2N6S2/c1-122(2,3)75-51-57-99-93(65-75)130(22)59-32-34-61-132(130,24)140(99)81-53-55-95-103(73-81)136(105-69-79(125(10,11)12)71-107-114(105)134(95)97-67-77(123(4,5)6)63-88-112-118(138(107)116(88)97)85-40-26-29-44-90(85)128(112,18)19)101-47-38-50-110-111(101)87-43-36-46-92(120(87)143-110)127(16,17)76-52-58-100-94(66-76)131(23)60-33-35-62-133(131,25)141(100)82-54-56-96-104(74-82)137(102-48-37-42-84-83-39-28-31-49-109(83)142-121(84)102)106-70-80(126(13,14)15)72-108-115(106)135(96)98-68-78(124(7,8)9)64-89-113-119(139(108)117(89)98)86-41-27-30-45-91(86)129(113,20)21/h26-31,36-58,63-74H,32-35,59-62H2,1-25H3.

What are the key properties of 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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?

13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 1900.32 g/mol, XLogP of 32.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,26-ditert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-[6-[2-[9-(13,26-ditert-butyl-23-dibenzothiophen-4-yl-9,9-dimethyl-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]propan-2-yl]dibenzothiophen-1-yl]-9,9-dimethyl-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 174007332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).