2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile

C48H31N3O2 — CID 164758672

IUPAC2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)c2c(=O)c3cc4c(cc3oc2c1)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C
InChIInChI=1S/C48H31N3O2/c1-48(2)41-26-34(51(32-15-6-4-7-16-32)33-17-8-5-9-18-33)22-23-37(41)38-28-44-40(27-42(38)48)47(52)46-39(35-19-11-10-14-30(35)29-49)24-31(25-45(46)53-44)36-20-12-13-21-43(36)50-3/h4-28H,1-2H3
InChIKeyGBSFJUXNMFOULF-UHFFFAOYSA-N
MW681.80 g/mol
LogP12.48
Rot. Bonds5

About 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile

2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile (PubChem CID 164758672) has the molecular formula C48H31N3O2 and a molecular weight of 681.80 g/mol. Its IUPAC name is 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile.

Molecular Properties

Compound Name2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile
PubChem CID164758672
Molecular FormulaC48H31N3O2
Molecular Weight681.80 g/mol
Exact Mass681.24
IUPAC Name2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)c2c(=O)c3cc4c(cc3oc2c1)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C
InChIInChI=1S/C48H31N3O2/c1-48(2)41-26-34(51(32-15-6-4-7-16-32)33-17-8-5-9-18-33)22-23-37(41)38-28-44-40(27-42(38)48)47(52)46-39(35-19-11-10-14-30(35)29-49)24-31(25-45(46)53-44)36-20-12-13-21-43(36)50-3/h4-28H,1-2H3
InChIKeyGBSFJUXNMFOULF-UHFFFAOYSA-N
XLogP12.48
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile 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

N-(9,9-dimethylfluoren-2-yl)-7-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 170722783
7-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 67964420
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-(4-dibenzofuran-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenylaniline
CID 67964120
3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one
CID 142288906
N-(9,9-dimethylfluoren-2-yl)-16-phenyl-N-[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050022
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
1-N-dibenzofuran-2-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126705
7,7-dimethyl-N,N-bis(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-2-amine
CID 158550315
7-N,19-N-bis(9,9-dimethylfluoren-2-yl)-7-N,19-N-bis(4-phenylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303315
N-(4-dibenzofuran-3-ylphenyl)-3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 168839418
N-(4-dibenzofuran-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenylaniline
CID 168839392

Frequently Asked Questions

What is the IUPAC name of 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile?
The IUPAC name of 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile (CID 164758672) is 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile.
What is the SMILES notation for 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile?
The canonical SMILES for 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)c2c(=O)c3cc4c(cc3oc2c1)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C.
What is the InChIKey of 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile?
The InChIKey is GBSFJUXNMFOULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O2/c1-48(2)41-26-34(51(32-15-6-4-7-16-32)33-17-8-5-9-18-33)22-23-37(41)38-28-44-40(27-42(38)48)47(52)46-39(35-19-11-10-14-30(35)29-49)24-31(25-45(46)53-44)36-20-12-13-21-43(36)50-3/h4-28H,1-2H3.
What are the key properties of 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile?
2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile has a molecular weight of 681.80 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile is sourced from PubChem (CID 164758672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).