8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C82H54N8 — CID 129259903

IUPAC8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6cccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)c6)c5)c4)nccc32)cc1C
InChIInChI=1S/C82H54N8/c1-51-41-62(89-77-33-37-83-48-70(77)71-49-84-38-34-78(71)89)27-29-64(51)65-30-28-63(42-52(65)2)90-79-35-39-85-50-72(79)81-80(90)36-40-86-82(81)59-18-10-15-54(43-59)58-26-32-76-69(47-58)67-22-7-9-24-74(67)88(76)61-20-12-17-56(45-61)55-16-11-19-60(44-55)87-73-23-8-6-21-66(73)68-46-57(25-31-75(68)87)53-13-4-3-5-14-53/h3-50H,1-2H3
InChIKeyGCLQMDFZNPBTTR-UHFFFAOYSA-N
MW1151.39 g/mol
LogP20.61
Rot. Bonds9

About 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 129259903) has the molecular formula C82H54N8 and a molecular weight of 1151.39 g/mol. Its IUPAC name is 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID129259903
Molecular FormulaC82H54N8
Molecular Weight1151.39 g/mol
Exact Mass1150.45
IUPAC Name8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6cccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)c6)c5)c4)nccc32)cc1C
InChIInChI=1S/C82H54N8/c1-51-41-62(89-77-33-37-83-48-70(77)71-49-84-38-34-78(71)89)27-29-64(51)65-30-28-63(42-52(65)2)90-79-35-39-85-50-72(79)81-80(90)36-40-86-82(81)59-18-10-15-54(43-59)58-26-32-76-69(47-58)67-22-7-9-24-74(67)88(76)61-20-12-17-56(45-61)55-16-11-19-60(44-55)87-73-23-8-6-21-66(73)68-46-57(25-31-75(68)87)53-13-4-3-5-14-53/h3-50H,1-2H3
InChIKeyGCLQMDFZNPBTTR-UHFFFAOYSA-N
XLogP20.61
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.39
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 129259903) is 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6cccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)c6)c5)c4)nccc32)cc1C.
What is the InChIKey of 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is GCLQMDFZNPBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54N8/c1-51-41-62(89-77-33-37-83-48-70(77)71-49-84-38-34-78(71)89)27-29-64(51)65-30-28-63(42-52(65)2)90-79-35-39-85-50-72(79)81-80(90)36-40-86-82(81)59-18-10-15-54(43-59)58-26-32-76-69(47-58)67-22-7-9-24-74(67)88(76)61-20-12-17-56(45-61)55-16-11-19-60(44-55)87-73-23-8-6-21-66(73)68-46-57(25-31-75(68)87)53-13-4-3-5-14-53/h3-50H,1-2H3.
What are the key properties of 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1151.39 g/mol, XLogP of 20.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-[3-[9-[3-[3-(3-phenylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 129259903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).