12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

C85H53N7 — CID 134428300

About 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (PubChem CID 134428300) has the molecular formula C85H53N7 and a molecular weight of 1172.41 g/mol. Its IUPAC name is 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.

Molecular Properties

• Compound Name: 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
• PubChem CID: 134428300
• Molecular Formula: C85H53N7
• Molecular Weight: 1172.41 g/mol
• Exact Mass: 1171.44
• IUPAC Name: 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
• SMILES: c1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cccc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)c2c2c(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cccc2c2cccnc42)cc1
• InChI: InChI=1S/C85H53N7/c1-3-22-54(23-4-1)87-48-49-88(55-24-5-2-6-25-55)82-53-70-67(52-81(82)87)65-33-20-42-80(92-76-40-18-12-31-63(76)69-51-57(44-46-78(69)92)90-73-37-15-9-28-60(73)61-29-10-16-38-74(61)90)84(65)83-64(66-34-21-47-86-85(66)70)32-19-41-79(83)91-75-39-17-11-30-62(75)68-50-56(43-45-77(68)91)89-71-35-13-7-26-58(71)59-27-8-14-36-72(59)89/h1-53H/b66-64-,67-65-,84-83-,85-70+
• InChIKey: XWAGZPZSRXIBIX-NVQRAYFWSA-N
• XLogP: 21.94
• TPSA: 42.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.41
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?

The IUPAC name of 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (CID 134428300) is 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.

What is the SMILES notation for 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?

The canonical SMILES for 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is c1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cccc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)c2c2c(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cccc2c2cccnc42)cc1.

What is the InChIKey of 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?

The InChIKey is XWAGZPZSRXIBIX-NVQRAYFWSA-N. The full InChI is InChI=1S/C85H53N7/c1-3-22-54(23-4-1)87-48-49-88(55-24-5-2-6-25-55)82-53-70-67(52-81(82)87)65-33-20-42-80(92-76-40-18-12-31-63(76)69-51-57(44-46-78(69)92)90-73-37-15-9-28-60(73)61-29-10-16-38-74(61)90)84(65)83-64(66-34-21-47-86-85(66)70)32-19-41-79(83)91-75-39-17-11-30-62(75)68-50-56(43-45-77(68)91)89-71-35-13-7-26-58(71)59-27-8-14-36-72(59)89/h1-53H/b66-64-,67-65-,84-83-,85-70+.

What are the key properties of 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?

12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene has a molecular weight of 1172.41 g/mol, XLogP of 21.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is sourced from PubChem (CID 134428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).