CID 155637293

C74H52BN2O3 — CID 155637293

IUPAC—
SMILESCc1cc(C)c(-c2cc3c(c(C4c5ccc6c(oc7ccc(-n8c9ccccc9c9ccccc98)cc76)c5-c5c4ccc4c5oc5ccc(-n6c7ccccc7c7ccccc76)cc54)c2)[B]c2cc(C(C)(C)C)ccc2O3)c(C)c1
InChIInChI=1S/C74H52BN2O3/c1-40-33-41(2)67(42(3)34-40)43-35-57(71-66(36-43)78-65-30-23-44(74(4,5)6)37-58(65)75-71)68-53-28-26-51-55-38-45(76-59-19-11-7-15-47(59)48-16-8-12-20-60(48)76)24-31-63(55)79-72(51)69(53)70-54(68)29-27-52-56-39-46(25-32-64(56)80-73(52)70)77-61-21-13-9-17-49(61)50-18-10-14-22-62(50)77/h7-39,68H,1-6H3
InChIKeyGMHQIYSCYVPHTC-UHFFFAOYSA-N
MW1028.05 g/mol
LogP18.49
Rot. Bonds4

About CID 155637293

CID 155637293 (PubChem CID 155637293) has the molecular formula C74H52BN2O3 and a molecular weight of 1028.05 g/mol.

Molecular Properties

Compound NameCID 155637293
PubChem CID155637293
Molecular FormulaC74H52BN2O3
Molecular Weight1028.05 g/mol
Exact Mass1027.41
IUPAC Name—
SMILESCc1cc(C)c(-c2cc3c(c(C4c5ccc6c(oc7ccc(-n8c9ccccc9c9ccccc98)cc76)c5-c5c4ccc4c5oc5ccc(-n6c7ccccc7c7ccccc76)cc54)c2)[B]c2cc(C(C)(C)C)ccc2O3)c(C)c1
InChIInChI=1S/C74H52BN2O3/c1-40-33-41(2)67(42(3)34-40)43-35-57(71-66(36-43)78-65-30-23-44(74(4,5)6)37-58(65)75-71)68-53-28-26-51-55-38-45(76-59-19-11-7-15-47(59)48-16-8-12-20-60(48)76)24-31-63(55)79-72(51)69(53)70-54(68)29-27-52-56-39-46(25-32-64(56)80-73(52)70)77-61-21-13-9-17-49(61)50-18-10-14-22-62(50)77/h7-39,68H,1-6H3
InChIKeyGMHQIYSCYVPHTC-UHFFFAOYSA-N
XLogP18.49
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.05
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
CID 155637104
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402
9-(6-bromo-7-methyldibenzofuran-2-yl)carbazole
CID 163843393
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
9-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-2-(4-methylphenyl)carbazole
CID 146647660
9-[9,10-bis(4-methylphenyl)anthracen-2-yl]-3-dibenzofuran-4-ylcarbazole
CID 87156706
3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole
CID 140937166
23-tert-butyl-7,33-di(carbazol-9-yl)-16-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene
CID 155637426
9-phenyl-3-[9-(9-phenylcarbazol-3-yl)-6-(2,4,6-trimethylphenyl)carbazol-3-yl]-6-(2,4,6-trimethylphenyl)carbazole
CID 71232756
9-[3-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991842
10-dibenzofuran-4-yl-3-(9-dibenzofuran-2-ylcarbazol-3-yl)phenoxazine
CID 134476372
9-(6-dibenzofuran-3-yldibenzofuran-2-yl)carbazole
CID 146558798

Frequently Asked Questions

What is the IUPAC name of CID 155637293?
The IUPAC name of CID 155637293 (CID 155637293) is not available.
What is the SMILES notation for CID 155637293?
The canonical SMILES for CID 155637293 is Cc1cc(C)c(-c2cc3c(c(C4c5ccc6c(oc7ccc(-n8c9ccccc9c9ccccc98)cc76)c5-c5c4ccc4c5oc5ccc(-n6c7ccccc7c7ccccc76)cc54)c2)[B]c2cc(C(C)(C)C)ccc2O3)c(C)c1.
What is the InChIKey of CID 155637293?
The InChIKey is GMHQIYSCYVPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52BN2O3/c1-40-33-41(2)67(42(3)34-40)43-35-57(71-66(36-43)78-65-30-23-44(74(4,5)6)37-58(65)75-71)68-53-28-26-51-55-38-45(76-59-19-11-7-15-47(59)48-16-8-12-20-60(48)76)24-31-63(55)79-72(51)69(53)70-54(68)29-27-52-56-39-46(25-32-64(56)80-73(52)70)77-61-21-13-9-17-49(61)50-18-10-14-22-62(50)77/h7-39,68H,1-6H3.
What are the key properties of CID 155637293?
CID 155637293 has a molecular weight of 1028.05 g/mol, XLogP of 18.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155637293 is sourced from PubChem (CID 155637293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).