11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene

C72H80BN3 — CID 174032010

About 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene (PubChem CID 174032010) has the molecular formula C72H80BN3 and a molecular weight of 998.26 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene
• PubChem CID: 174032010
• Molecular Formula: C72H80BN3
• Molecular Weight: 998.26 g/mol
• Exact Mass: 997.64
• IUPAC Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene
• SMILES: CC1c2ccc(cc2)-c2cc(C(C)(C)C)ccc2N2c3cc(N4c5ccccc5C5(C)CCCCC45C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc1cc2c43)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C72H80BN3/c1-44-45-21-23-46(24-22-45)51-39-48(66(2,3)4)25-30-59(51)75-61-41-50(76-60-20-16-15-19-53(60)71(13)31-17-18-32-72(71,76)14)27-29-57(61)73-58-42-55-56(70(11,12)36-35-69(55,9)10)43-62(58)74(63-37-47(44)38-64(75)65(63)73)49-26-28-52-54(40-49)68(7,8)34-33-67(52,5)6/h15-16,19-30,37-44H,17-18,31-36H2,1-14H3
• InChIKey: KTMYAFIKXFDUGP-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.26
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene?

The IUPAC name of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene (CID 174032010) is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene?

The canonical SMILES for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene is CC1c2ccc(cc2)-c2cc(C(C)(C)C)ccc2N2c3cc(N4c5ccccc5C5(C)CCCCC45C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc1cc2c43)C(C)(C)CCC5(C)C.

What is the InChIKey of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene?

The InChIKey is KTMYAFIKXFDUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3/c1-44-45-21-23-46(24-22-45)51-39-48(66(2,3)4)25-30-59(51)75-61-41-50(76-60-20-16-15-19-53(60)71(13)31-17-18-32-72(71,76)14)27-29-57(61)73-58-42-55-56(70(11,12)36-35-69(55,9)10)43-62(58)74(63-37-47(44)38-64(75)65(63)73)49-26-28-52-54(40-49)68(7,8)34-33-67(52,5)6/h15-16,19-30,37-44H,17-18,31-36H2,1-14H3.

What are the key properties of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene?

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene has a molecular weight of 998.26 g/mol, XLogP of 17.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-19,19,22,22,32-pentamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,26-diaza-15-boranonacyclo[31.2.2.127,31.02,7.08,29.09,14.015,28.016,25.018,23]octatriaconta-1(35),2(7),3,5,9(14),10,12,16,18(23),24,27,29,31(38),33,36-pentadecaene is sourced from PubChem (CID 174032010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).