12,15-di(carbazol-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)-dodecaene

C61H41N5 — CID 134428197

About 12,15-di(carbazol-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)-dodecaene

12,15-di(carbazol-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)-dodecaene (PubChem CID 134428197) has the molecular formula C61H41N5 and a molecular weight of 844.03 g/mol. Its IUPAC name is 12,15-di(carbazol-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)-dodecaene.

Molecular Properties

• Compound Name: 12,15-di(carbazol-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)-dodecaene
• PubChem CID: 134428197
• Molecular Formula: C61H41N5
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.34
• IUPAC Name: 12,15-di(carbazol-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)-dodecaene
• SMILES: c1ccc(N2CCN(c3ccccc3)c3cc4c(cc32)-c2cccc(-n3c5ccccc5c5ccccc53)c2-c2c(cccc2-n2c3ccccc3c3ccccc32)-c2cccnc2-4)cc1
• InChI: InChI=1S/C61H41N5/c1-3-18-40(19-4-1)63-36-37-64(41-20-5-2-6-21-41)58-39-50-49(38-57(58)63)47-27-16-34-56(66-53-31-13-9-24-44(53)45-25-10-14-32-54(45)66)60(47)59-46(48-28-17-35-62-61(48)50)26-15-33-55(59)65-51-29-11-7-22-42(51)43-23-8-12-30-52(43)65/h1-35,38-39H,36-37H2/b48-46-,49-47-,60-59-,61-50+
• InChIKey: JSOCQQDWXIFJPF-UMQKIYMLSA-N
• XLogP: 15.55
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12,15-di(carbazol-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)-dodecaene?

The IUPAC name of 12,15-di(carbazol-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)-dodecaene (CID 134428197) is 12,15-di(carbazol-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)-dodecaene.

What is the SMILES notation for 12,15-di(carbazol-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)-dodecaene?

The canonical SMILES for 12,15-di(carbazol-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)-dodecaene is c1ccc(N2CCN(c3ccccc3)c3cc4c(cc32)-c2cccc(-n3c5ccccc5c5ccccc53)c2-c2c(cccc2-n2c3ccccc3c3ccccc32)-c2cccnc2-4)cc1.

What is the InChIKey of 12,15-di(carbazol-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)-dodecaene?

The InChIKey is JSOCQQDWXIFJPF-UMQKIYMLSA-N. The full InChI is InChI=1S/C61H41N5/c1-3-18-40(19-4-1)63-36-37-64(41-20-5-2-6-21-41)58-39-50-49(38-57(58)63)47-27-16-34-56(66-53-31-13-9-24-44(53)45-25-10-14-32-54(45)66)60(47)59-46(48-28-17-35-62-61(48)50)26-15-33-55(59)65-51-29-11-7-22-42(51)43-23-8-12-30-52(43)65/h1-35,38-39H,36-37H2/b48-46-,49-47-,60-59-,61-50+.

What are the key properties of 12,15-di(carbazol-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)-dodecaene?

12,15-di(carbazol-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)-dodecaene has a molecular weight of 844.03 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15-di(carbazol-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)-dodecaene is sourced from PubChem (CID 134428197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).