9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole

C63H47N3 — CID 70971569

IUPAC9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc(Cc4cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)cc3)C2C=C1
InChIInChI=1S/C63H47N3/c1-7-19-58-52(13-1)53-14-2-8-20-59(53)64(58)49-31-25-43(26-32-49)37-46-40-47(38-44-27-33-50(34-28-44)65-60-21-9-3-15-54(60)55-16-4-10-22-61(55)65)42-48(41-46)39-45-29-35-51(36-30-45)66-62-23-11-5-17-56(62)57-18-6-12-24-63(57)66/h1-36,40-42,52,58H,37-39H2
InChIKeyJIHARGHJJRUPSD-UHFFFAOYSA-N
MW846.09 g/mol
LogP15.38
Rot. Bonds9

About 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole

9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole (PubChem CID 70971569) has the molecular formula C63H47N3 and a molecular weight of 846.09 g/mol. Its IUPAC name is 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
PubChem CID70971569
Molecular FormulaC63H47N3
Molecular Weight846.09 g/mol
Exact Mass845.38
IUPAC Name9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc(Cc4cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)cc3)C2C=C1
InChIInChI=1S/C63H47N3/c1-7-19-58-52(13-1)53-14-2-8-20-59(53)64(58)49-31-25-43(26-32-49)37-46-40-47(38-44-27-33-50(34-28-44)65-60-21-9-3-15-54(60)55-16-4-10-22-61(55)65)42-48(41-46)39-45-29-35-51(36-30-45)66-62-23-11-5-17-56(62)57-18-6-12-24-63(57)66/h1-36,40-42,52,58H,37-39H2
InChIKeyJIHARGHJJRUPSD-UHFFFAOYSA-N
XLogP15.38
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole
CID 147171657
9-[4-[5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2,6-dinaphthalen-2-ylpyrrolo[2,3-f]indol-1-yl]phenyl]carbazole
CID 70669587
3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87664499
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
9-[8-[[6-(4a,9a-dihydrocarbazol-9-yl)-2-pyridinyl]methyl]dibenzofuran-2-yl]carbazole
CID 163460675
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole?
The IUPAC name of 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole (CID 70971569) is 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole is C1=CC2c3ccccc3N(c3ccc(Cc4cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(Cc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)cc3)C2C=C1.
What is the InChIKey of 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole?
The InChIKey is JIHARGHJJRUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N3/c1-7-19-58-52(13-1)53-14-2-8-20-59(53)64(58)49-31-25-43(26-32-49)37-46-40-47(38-44-27-33-50(34-28-44)65-60-21-9-3-15-54(60)55-16-4-10-22-61(55)65)42-48(41-46)39-45-29-35-51(36-30-45)66-62-23-11-5-17-56(62)57-18-6-12-24-63(57)66/h1-36,40-42,52,58H,37-39H2.
What are the key properties of 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole?
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole has a molecular weight of 846.09 g/mol, XLogP of 15.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole is sourced from PubChem (CID 70971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).