CID 147577669

C42H37BNO2S — CID 147577669

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(C2=C3Sc4ccccc4C3CC=C2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C42H37BNO2S/c1-41(2,45)42(3,4)46-43-30-24-28(23-29(25-30)32-17-12-18-35-34-16-9-11-20-39(34)47-40(32)35)27-21-22-38-36(26-27)33-15-8-10-19-37(33)44(38)31-13-6-5-7-14-31/h5-17,19-26,35,45H,18H2,1-4H3
InChIKeyNHTUWRBLELZJAP-UHFFFAOYSA-N
MW630.64 g/mol
LogP9.82
Rot. Bonds7

About CID 147577669

CID 147577669 (PubChem CID 147577669) has the molecular formula C42H37BNO2S and a molecular weight of 630.64 g/mol.

Molecular Properties

Compound NameCID 147577669
PubChem CID147577669
Molecular FormulaC42H37BNO2S
Molecular Weight630.64 g/mol
Exact Mass630.26
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(C2=C3Sc4ccccc4C3CC=C2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C42H37BNO2S/c1-41(2,45)42(3,4)46-43-30-24-28(23-29(25-30)32-17-12-18-35-34-16-9-11-20-39(34)47-40(32)35)27-21-22-38-36(26-27)33-15-8-10-19-37(33)44(38)31-13-6-5-7-14-31/h5-17,19-26,35,45H,18H2,1-4H3
InChIKeyNHTUWRBLELZJAP-UHFFFAOYSA-N
XLogP9.82
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 129054572
3-(1,9b-dihydrodibenzothiophen-4-yl)-9-[4-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]carbazole
CID 87160782
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
CID 163915490
CID 163915490
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259
3,9-diphenyl-6-[3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole;3,9-diphenyl-6-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161263241
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 161445204
9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
3-[9-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167259635

Frequently Asked Questions

What is the IUPAC name of CID 147577669?
The IUPAC name of CID 147577669 (CID 147577669) is not available.
What is the SMILES notation for CID 147577669?
The canonical SMILES for CID 147577669 is CC(C)(O)C(C)(C)O[B]c1cc(C2=C3Sc4ccccc4C3CC=C2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.
What is the InChIKey of CID 147577669?
The InChIKey is NHTUWRBLELZJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BNO2S/c1-41(2,45)42(3,4)46-43-30-24-28(23-29(25-30)32-17-12-18-35-34-16-9-11-20-39(34)47-40(32)35)27-21-22-38-36(26-27)33-15-8-10-19-37(33)44(38)31-13-6-5-7-14-31/h5-17,19-26,35,45H,18H2,1-4H3.
What are the key properties of CID 147577669?
CID 147577669 has a molecular weight of 630.64 g/mol, XLogP of 9.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147577669 is sourced from PubChem (CID 147577669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).