CID 90062447

C41H29BN2 — CID 90062447

IUPAC—
SMILES[B]c1ccc2c(c1)c1ccc3c(ccn3-c3ccc(-c4ccccc4)cc3)c1n2-c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C41H29BN2/c1-41(2)36-11-7-6-10-31(36)32-18-17-30(25-37(32)41)44-39-20-14-28(42)24-35(39)33-19-21-38-34(40(33)44)22-23-43(38)29-15-12-27(13-16-29)26-8-4-3-5-9-26/h3-25H,1-2H3
InChIKeyLUVSWPXLGPUVLG-UHFFFAOYSA-N
MW560.51 g/mol
LogP9.49
Rot. Bonds3

About CID 90062447

CID 90062447 (PubChem CID 90062447) has the molecular formula C41H29BN2 and a molecular weight of 560.51 g/mol.

Molecular Properties

Compound NameCID 90062447
PubChem CID90062447
Molecular FormulaC41H29BN2
Molecular Weight560.51 g/mol
Exact Mass560.24
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1ccc3c(ccn3-c3ccc(-c4ccccc4)cc3)c1n2-c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C41H29BN2/c1-41(2)36-11-7-6-10-31(36)32-18-17-30(25-37(32)41)44-39-20-14-28(42)24-35(39)33-19-21-38-34(40(33)44)22-23-43(38)29-15-12-27(13-16-29)26-8-4-3-5-9-26/h3-25H,1-2H3
InChIKeyLUVSWPXLGPUVLG-UHFFFAOYSA-N
XLogP9.49
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-3-phenylpyrrolo[3,2-a]carbazole
CID 123326933
N-[4-(14,19-diphenyl-3,14,19-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,20]tricosa-1(13),2(10),4,6,8,11,15(23),16(20),17,21-decaen-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90267330
3-phenyl-10-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118316102
6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 118316130
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaen-23-yl)phenyl]fluoren-2-amine
CID 90267606
12-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-2-pyridinyl)phenyl]indolo[2,3-a]carbazole
CID 121385344
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,6-diphenylcarbazole
CID 118475086
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 171414999
9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162005580
11-(9,9-dimethylfluoren-2-yl)-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385363
11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole
CID 121385351
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398

Frequently Asked Questions

What is the IUPAC name of CID 90062447?
The IUPAC name of CID 90062447 (CID 90062447) is not available.
What is the SMILES notation for CID 90062447?
The canonical SMILES for CID 90062447 is [B]c1ccc2c(c1)c1ccc3c(ccn3-c3ccc(-c4ccccc4)cc3)c1n2-c1ccc2c(c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of CID 90062447?
The InChIKey is LUVSWPXLGPUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BN2/c1-41(2)36-11-7-6-10-31(36)32-18-17-30(25-37(32)41)44-39-20-14-28(42)24-35(39)33-19-21-38-34(40(33)44)22-23-43(38)29-15-12-27(13-16-29)26-8-4-3-5-9-26/h3-25H,1-2H3.
What are the key properties of CID 90062447?
CID 90062447 has a molecular weight of 560.51 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90062447 is sourced from PubChem (CID 90062447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).