3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile

C74H63N3 — CID 177067030

IUPAC3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2cc4ccccc4cc2-3)c1
InChIInChI=1S/C74H63N3/c1-70(2,3)51-24-30-55(31-25-51)73(54-20-12-11-13-21-54)66-23-17-16-22-62(66)63-38-36-59(45-68(63)73)77(61-41-48(47-75)40-58(44-61)76-10)60-37-39-64-65-42-49-18-14-15-19-50(49)43-67(65)74(69(64)46-60,56-32-26-52(27-33-56)71(4,5)6)57-34-28-53(29-35-57)72(7,8)9/h11-46H,1-9H3
InChIKeyYBJJTNHECYRPRH-UHFFFAOYSA-N
MW994.34 g/mol
LogP19.35
Rot. Bonds7

About 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile

3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile (PubChem CID 177067030) has the molecular formula C74H63N3 and a molecular weight of 994.34 g/mol. Its IUPAC name is 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile
PubChem CID177067030
Molecular FormulaC74H63N3
Molecular Weight994.34 g/mol
Exact Mass993.50
IUPAC Name3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2cc4ccccc4cc2-3)c1
InChIInChI=1S/C74H63N3/c1-70(2,3)51-24-30-55(31-25-51)73(54-20-12-11-13-21-54)66-23-17-16-22-62(66)63-38-36-59(45-68(63)73)77(61-41-48(47-75)40-58(44-61)76-10)60-37-39-64-65-42-49-18-14-15-19-50(49)43-67(65)74(69(64)46-60,56-32-26-52(27-33-56)71(4,5)6)57-34-28-53(29-35-57)72(7,8)9/h11-46H,1-9H3
InChIKeyYBJJTNHECYRPRH-UHFFFAOYSA-N
XLogP19.35
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.34
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile
CID 177067023
9,9-bis(4-tert-butylphenyl)-N-[9-(3,5-dimethylphenyl)-9-phenylfluoren-2-yl]-N-phenylfluoren-2-amine
CID 177067384
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193981
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-(4-fluorophenyl)fluoren-2-yl]-N,9-diphenylfluoren-2-amine
CID 177067286
3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile
CID 58142203
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-N-[4-(3,5-dimethylphenyl)-3,5-dimethylphenyl]-9-phenylfluoren-2-amine
CID 177067004
N-[9,9-bis(4-tert-butylphenyl)fluoren-3-yl]-9-methyl-N-(9-methyl-9-phenylfluoren-2-yl)-9-phenylfluoren-2-amine
CID 171453091
11-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-N,N,11-triphenylbenzo[b]fluoren-2-amine
CID 118145932
6-tert-butyl-9,9-bis(4-tert-butylphenyl)-N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)fluoren-2-amine
CID 176622694
9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,14,18,18-tetraphenylheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360000

Frequently Asked Questions

What is the IUPAC name of 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile?
The IUPAC name of 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile (CID 177067030) is 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2cc4ccccc4cc2-3)c1.
What is the InChIKey of 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile?
The InChIKey is YBJJTNHECYRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H63N3/c1-70(2,3)51-24-30-55(31-25-51)73(54-20-12-11-13-21-54)66-23-17-16-22-62(66)63-38-36-59(45-68(63)73)77(61-41-48(47-75)40-58(44-61)76-10)60-37-39-64-65-42-49-18-14-15-19-50(49)43-67(65)74(69(64)46-60,56-32-26-52(27-33-56)71(4,5)6)57-34-28-53(29-35-57)72(7,8)9/h11-46H,1-9H3.
What are the key properties of 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile?
3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile has a molecular weight of 994.34 g/mol, XLogP of 19.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[11,11-bis(4-tert-butylphenyl)benzo[b]fluoren-2-yl]-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]amino]-5-isocyanobenzonitrile is sourced from PubChem (CID 177067030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).