ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

C146H120BBr3N4O2 — CID 162017158

About ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 162017158) has the molecular formula C146H120BBr3N4O2 and a molecular weight of 2213.12 g/mol. Its IUPAC name is ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
• PubChem CID: 162017158
• Molecular Formula: C146H120BBr3N4O2
• Molecular Weight: 2213.12 g/mol
• Exact Mass: 2208.71
• IUPAC Name: ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
• SMILES: CC.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2-3)C(C)(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-1.CC1(C)c2ccc(Br)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(Br)cc2-3)C(C)(C)c2ccc(Br)cc2-1
• InChI: InChI=1S/C87H63N3.C33H27Br3.C24H24BNO2.C2H6/c1-85(2)70-40-34-52(55-37-43-76-64(46-55)61-28-16-19-31-73(61)88(76)58-22-10-7-11-23-58)49-67(70)79-82(85)80-68-50-53(56-38-44-77-65(47-56)62-29-17-20-32-74(62)89(77)59-24-12-8-13-25-59)35-41-71(68)86(3,4)84(80)81-69-51-54(36-42-72(69)87(5,6)83(79)81)57-39-45-78-66(48-57)63-30-18-21-33-75(63)90(78)60-26-14-9-15-27-60;1-31(2)22-10-7-16(34)13-19(22)25-28(31)26-20-14-17(35)8-11-23(20)32(3,4)30(26)27-21-15-18(36)9-12-24(21)33(5,6)29(25)27;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;1-2/h7-51H,1-6H3;7-15H,1-6H3;5-16H,1-4H3;1-2H3
• InChIKey: YUGJOOBQLUHJOE-UHFFFAOYSA-N
• XLogP: 39.90
• TPSA: 38.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2213.12
LogP ≤ 5	39.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The IUPAC name of ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 162017158) is ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

What is the SMILES notation for ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The canonical SMILES for ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is CC.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2-3)C(C)(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-1.CC1(C)c2ccc(Br)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(Br)cc2-3)C(C)(C)c2ccc(Br)cc2-1.

What is the InChIKey of ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The InChIKey is YUGJOOBQLUHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H63N3.C33H27Br3.C24H24BNO2.C2H6/c1-85(2)70-40-34-52(55-37-43-76-64(46-55)61-28-16-19-31-73(61)88(76)58-22-10-7-11-23-58)49-67(70)79-82(85)80-68-50-53(56-38-44-77-65(47-56)62-29-17-20-32-74(62)89(77)59-24-12-8-13-25-59)35-41-71(68)86(3,4)84(80)81-69-51-54(36-42-72(69)87(5,6)83(79)81)57-39-45-78-66(48-57)63-30-18-21-33-75(63)90(78)60-26-14-9-15-27-60;1-31(2)22-10-7-16(34)13-19(22)25-28(31)26-20-14-17(35)8-11-23(20)32(3,4)30(26)27-21-15-18(36)9-12-24(21)33(5,6)29(25)27;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;1-2/h7-51H,1-6H3;7-15H,1-6H3;5-16H,1-4H3;1-2H3.

What are the key properties of ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 2213.12 g/mol, XLogP of 39.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 162017158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).