5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

C96H54N8 — CID 130331128

IUPAC5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4cnc5c(c4)-c4cccc6c(-c7ccc(-n8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10cnc%11c(c%10)-c%10cccc%12cncc-%11c%10%12)cc9c9ccc%10ccccc%10c98)cc7)ncc-5c46)ccc32)cc1
InChIInChI=1S/C96H54N8/c1-2-18-64(19-3-1)101-84-26-10-8-21-69(84)75-43-60(31-38-86(75)101)62-33-40-88-78(46-62)79-42-57-15-4-5-16-58(57)47-90(79)103(88)67-49-81-72-24-13-25-74-92(72)83(95(81)99-52-67)54-100-93(74)56-28-35-65(36-29-56)104-89-41-34-61(45-77(89)73-37-30-55-14-6-7-20-68(55)96(73)104)59-32-39-87-76(44-59)70-22-9-11-27-85(70)102(87)66-48-80-71-23-12-17-63-50-97-53-82(91(63)71)94(80)98-51-66/h1-54H
InChIKeyJMBQKUJQJGYEQA-UHFFFAOYSA-N
MW1319.54 g/mol
LogP24.56
Rot. Bonds7

About 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (PubChem CID 130331128) has the molecular formula C96H54N8 and a molecular weight of 1319.54 g/mol. Its IUPAC name is 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
PubChem CID130331128
Molecular FormulaC96H54N8
Molecular Weight1319.54 g/mol
Exact Mass1318.45
IUPAC Name5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4cnc5c(c4)-c4cccc6c(-c7ccc(-n8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10cnc%11c(c%10)-c%10cccc%12cncc-%11c%10%12)cc9c9ccc%10ccccc%10c98)cc7)ncc-5c46)ccc32)cc1
InChIInChI=1S/C96H54N8/c1-2-18-64(19-3-1)101-84-26-10-8-21-69(84)75-43-60(31-38-86(75)101)62-33-40-88-78(46-62)79-42-57-15-4-5-16-58(57)47-90(79)103(88)67-49-81-72-24-13-25-74-92(72)83(95(81)99-52-67)54-100-93(74)56-28-35-65(36-29-56)104-89-41-34-61(45-77(89)73-37-30-55-14-6-7-20-68(55)96(73)104)59-32-39-87-76(44-59)70-22-9-11-27-85(70)102(87)66-48-80-71-23-12-17-63-50-97-53-82(91(63)71)94(80)98-51-66/h1-54H
InChIKeyJMBQKUJQJGYEQA-UHFFFAOYSA-N
XLogP24.56
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.54
LogP ≤ 524.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole with MolForge

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Related Compounds

11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130326452
8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-7-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130326284
8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130326655
5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 130326521
8-(9-fluoranthen-8-ylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 130304370
11-(12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-3-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130326227
8-[9-(6-fluoranthen-3-ylnaphthalen-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;9-[9-(6-fluoranthen-3-ylnaphthalen-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;11-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-2-yl)benzo[a]carbazole;11-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 161262150
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325890
9-[9-(4-fluoranthen-8-ylphenyl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130304356
11-(7-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-2-yl)benzo[a]carbazole
CID 130304461
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326171
11-[4-(3-fluoranthen-8-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304278

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The IUPAC name of 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (CID 130331128) is 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.
What is the SMILES notation for 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The canonical SMILES for 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4cnc5c(c4)-c4cccc6c(-c7ccc(-n8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10cnc%11c(c%10)-c%10cccc%12cncc-%11c%10%12)cc9c9ccc%10ccccc%10c98)cc7)ncc-5c46)ccc32)cc1.
What is the InChIKey of 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The InChIKey is JMBQKUJQJGYEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H54N8/c1-2-18-64(19-3-1)101-84-26-10-8-21-69(84)75-43-60(31-38-86(75)101)62-33-40-88-78(46-62)79-42-57-15-4-5-16-58(57)47-90(79)103(88)67-49-81-72-24-13-25-74-92(72)83(95(81)99-52-67)54-100-93(74)56-28-35-65(36-29-56)104-89-41-34-61(45-77(89)73-37-30-55-14-6-7-20-68(55)96(73)104)59-32-39-87-76(44-59)70-22-9-11-27-85(70)102(87)66-48-80-71-23-12-17-63-50-97-53-82(91(63)71)94(80)98-51-66/h1-54H.
What are the key properties of 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole has a molecular weight of 1319.54 g/mol, XLogP of 24.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is sourced from PubChem (CID 130331128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).