12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C86H52N6 — CID 121444237

IUPAC12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6cccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)c6)c6c(n5)-c5cccc7cccc-6c57)c4)ccc32)cc1
InChIInChI=1S/C86H52N6/c1-3-23-60(24-4-1)89-74-35-11-7-29-64(74)70-49-54(39-43-78(70)89)56-41-45-80-72(51-56)66-31-9-13-37-76(66)91(80)62-27-15-21-58(47-62)84-83-68-33-17-19-53-20-18-34-69(82(53)68)85(83)88-86(87-84)59-22-16-28-63(48-59)92-77-38-14-10-32-67(77)73-52-57(42-46-81(73)92)55-40-44-79-71(50-55)65-30-8-12-36-75(65)90(79)61-25-5-2-6-26-61/h1-52H
InChIKeyHJMWVROPTLCNNE-UHFFFAOYSA-N
MW1169.40 g/mol
LogP22.33
Rot. Bonds8

About 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 121444237) has the molecular formula C86H52N6 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

Compound Name12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
PubChem CID121444237
Molecular FormulaC86H52N6
Molecular Weight1169.40 g/mol
Exact Mass1168.43
IUPAC Name12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6cccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)c6)c6c(n5)-c5cccc7cccc-6c57)c4)ccc32)cc1
InChIInChI=1S/C86H52N6/c1-3-23-60(24-4-1)89-74-35-11-7-29-64(74)70-49-54(39-43-78(70)89)56-41-45-80-72(51-56)66-31-9-13-37-76(66)91(80)62-27-15-21-58(47-62)84-83-68-33-17-19-53-20-18-34-69(82(53)68)85(83)88-86(87-84)59-22-16-28-63(48-59)92-77-38-14-10-32-67(77)73-52-57(42-46-81(73)92)55-40-44-79-71(50-55)65-30-8-12-36-75(65)90(79)61-25-5-2-6-26-61/h1-52H
InChIKeyHJMWVROPTLCNNE-UHFFFAOYSA-N
XLogP22.33
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.40
LogP ≤ 522.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The IUPAC name of 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 121444237) is 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.
What is the SMILES notation for 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The canonical SMILES for 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6cccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)c6)c6c(n5)-c5cccc7cccc-6c57)c4)ccc32)cc1.
What is the InChIKey of 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The InChIKey is HJMWVROPTLCNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N6/c1-3-23-60(24-4-1)89-74-35-11-7-29-64(74)70-49-54(39-43-78(70)89)56-41-45-80-72(51-56)66-31-9-13-37-76(66)91(80)62-27-15-21-58(47-62)84-83-68-33-17-19-53-20-18-34-69(82(53)68)85(83)88-86(87-84)59-22-16-28-63(48-59)92-77-38-14-10-32-67(77)73-52-57(42-46-81(73)92)55-40-44-79-71(50-55)65-30-8-12-36-75(65)90(79)61-25-5-2-6-26-61/h1-52H.
What are the key properties of 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 1169.40 g/mol, XLogP of 22.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 121444237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).