16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene

C53H36 — CID 153499968

IUPAC16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6c(c5)CC6)c5ccccc45)ccc3-c3c2ccc2c4c(ccc32)CC4)cc1
InChIInChI=1S/C53H36/c1-3-11-38(12-4-1)53(39-13-5-2-6-14-39)48-30-29-41-40-26-23-34(40)24-27-46(41)52(48)47-28-25-37(32-49(47)53)51-44-17-9-7-15-42(44)50(43-16-8-10-18-45(43)51)36-22-20-33-19-21-35(33)31-36/h1-18,20,22,24-25,27-32H,19,21,23,26H2
InChIKeyRPUSGXACYSBSSG-UHFFFAOYSA-N
MW672.87 g/mol
LogP13.04
Rot. Bonds4

About 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene

16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene (PubChem CID 153499968) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene.

Molecular Properties

Compound Name16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
PubChem CID153499968
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6c(c5)CC6)c5ccccc45)ccc3-c3c2ccc2c4c(ccc32)CC4)cc1
InChIInChI=1S/C53H36/c1-3-11-38(12-4-1)53(39-13-5-2-6-14-39)48-30-29-41-40-26-23-34(40)24-27-46(41)52(48)47-28-25-37(32-49(47)53)51-44-17-9-7-15-42(44)50(43-16-8-10-18-45(43)51)36-22-20-33-19-21-35(33)31-36/h1-18,20,22,24-25,27-32H,19,21,23,26H2
InChIKeyRPUSGXACYSBSSG-UHFFFAOYSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene 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

9-(10-naphthalen-1-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034390
7-(4-methylphenyl)-7-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 144583282
9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
CID 59755306
2-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)triphenylene
CID 58795230
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
5-naphthalen-2-yl-9-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 59755304
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
7,7-diphenyl-5,9-bis[3-(3-phenylphenyl)phenyl]benzo[c]fluorene
CID 59755365
7,7-diphenyl-5,9-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]benzo[c]fluorene
CID 59755297
9-(9,9-dimethylfluoren-2-yl)-10-(9,9-diphenylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59195354
9-bromo-4-fluoro-7,7-diphenylbenzo[c]fluorene
CID 140964009
2-N,7-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
CID 140895854

Frequently Asked Questions

What is the IUPAC name of 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The IUPAC name of 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene (CID 153499968) is 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene.
What is the SMILES notation for 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The canonical SMILES for 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene is c1ccc(C2(c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6c(c5)CC6)c5ccccc45)ccc3-c3c2ccc2c4c(ccc32)CC4)cc1.
What is the InChIKey of 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The InChIKey is RPUSGXACYSBSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-3-11-38(12-4-1)53(39-13-5-2-6-14-39)48-30-29-41-40-26-23-34(40)24-27-46(41)52(48)47-28-25-37(32-49(47)53)51-44-17-9-7-15-42(44)50(43-16-8-10-18-45(43)51)36-22-20-33-19-21-35(33)31-36/h1-18,20,22,24-25,27-32H,19,21,23,26H2.
What are the key properties of 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene has a molecular weight of 672.87 g/mol, XLogP of 13.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)anthracen-9-yl]-13,13-diphenylpentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene is sourced from PubChem (CID 153499968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).