11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene

C54H31Br — CID 88948259

IUPAC11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene
SMILESBrc1cc2c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c(-c3ccccc3)c2cc1-c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C54H31Br/c55-48-31-47-46(30-45(48)37-28-29-44-42-25-12-19-32-18-11-24-41(49(32)42)43-27-13-26-38(37)52(43)44)50(33-14-3-1-4-15-33)53-39-22-9-7-20-35(39)36-21-8-10-23-40(36)54(53)51(47)34-16-5-2-6-17-34/h1-31H
InChIKeyIYPNATWWCHIRQT-UHFFFAOYSA-N
MW759.75 g/mol
LogP16.11
Rot. Bonds3

About 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene

11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene (PubChem CID 88948259) has the molecular formula C54H31Br and a molecular weight of 759.75 g/mol. Its IUPAC name is 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene.

Molecular Properties

Compound Name11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene
PubChem CID88948259
Molecular FormulaC54H31Br
Molecular Weight759.75 g/mol
Exact Mass758.16
IUPAC Name11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene
SMILESBrc1cc2c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c(-c3ccccc3)c2cc1-c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C54H31Br/c55-48-31-47-46(30-45(48)37-28-29-44-42-25-12-19-32-18-11-24-41(49(32)42)43-27-13-26-38(37)52(43)44)50(33-14-3-1-4-15-33)53-39-22-9-7-20-35(39)36-21-8-10-23-40(36)54(53)51(47)34-16-5-2-6-17-34/h1-31H
InChIKeyIYPNATWWCHIRQT-UHFFFAOYSA-N
XLogP16.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.75
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene 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

10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899
6-naphthalen-1-yl-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 123973018
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210
3-(2-phenylphenyl)perylene
CID 174610298
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
10,15-dimethyl-5,20-diphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7(12),8,10,13(18),14,16,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123686165
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine
CID 88948267
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
CID 89417310
6,13-diphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 168812651
2-phenyl-19-(8-phenylnaphthalen-2-yl)hexacyclo[11.9.1.114,18.03,8.09,23.022,24]tetracosa-1,3,5,7,9(23),10,12,14(24),15,17,19,21-dodecaene
CID 59642436

Frequently Asked Questions

What is the IUPAC name of 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene?
The IUPAC name of 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene (CID 88948259) is 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene.
What is the SMILES notation for 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene?
The canonical SMILES for 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene is Brc1cc2c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c(-c3ccccc3)c2cc1-c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene?
The InChIKey is IYPNATWWCHIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31Br/c55-48-31-47-46(30-45(48)37-28-29-44-42-25-12-19-32-18-11-24-41(49(32)42)43-27-13-26-38(37)52(43)44)50(33-14-3-1-4-15-33)53-39-22-9-7-20-35(39)36-21-8-10-23-40(36)54(53)51(47)34-16-5-2-6-17-34/h1-31H.
What are the key properties of 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene?
11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene has a molecular weight of 759.75 g/mol, XLogP of 16.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene is sourced from PubChem (CID 88948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).