CID 174017533

C84H69BN3S — CID 174017533

IUPAC—
SMILESCc1cc2c(cc1Nc1c(-c3cc(N(c4ccc(-c5ccccc5)cc4C)c4ccc(-c5ccccc5)cc4C)cc4c3[B]c3cccc5c3N4c3ccccc3C5(c3ccccc3)c3ccccc3)ccc3sc4ccccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C84H69BN3S/c1-53-49-68-69(83(6,7)46-45-82(68,4)5)52-71(53)86-80-63(41-44-77-78(80)64-33-20-23-38-76(64)89-77)65-50-62(87(72-42-39-58(47-54(72)2)56-25-12-8-13-26-56)73-43-40-59(48-55(73)3)57-27-14-9-15-28-57)51-75-79(65)85-70-36-24-35-67-81(70)88(75)74-37-22-21-34-66(74)84(67,60-29-16-10-17-30-60)61-31-18-11-19-32-61/h8-44,47-52,86H,45-46H2,1-7H3
InChIKeyVZCKGBJIMMFDSN-UHFFFAOYSA-N
MW1163.38 g/mol
LogP21.68
Rot. Bonds10

About CID 174017533

CID 174017533 (PubChem CID 174017533) has the molecular formula C84H69BN3S and a molecular weight of 1163.38 g/mol.

Molecular Properties

Compound NameCID 174017533
PubChem CID174017533
Molecular FormulaC84H69BN3S
Molecular Weight1163.38 g/mol
Exact Mass1162.53
IUPAC Name—
SMILESCc1cc2c(cc1Nc1c(-c3cc(N(c4ccc(-c5ccccc5)cc4C)c4ccc(-c5ccccc5)cc4C)cc4c3[B]c3cccc5c3N4c3ccccc3C5(c3ccccc3)c3ccccc3)ccc3sc4ccccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C84H69BN3S/c1-53-49-68-69(83(6,7)46-45-82(68,4)5)52-71(53)86-80-63(41-44-77-78(80)64-33-20-23-38-76(64)89-77)65-50-62(87(72-42-39-58(47-54(72)2)56-25-12-8-13-26-56)73-43-40-59(48-55(73)3)57-27-14-9-15-28-57)51-75-79(65)85-70-36-24-35-67-81(70)88(75)74-37-22-21-34-66(74)84(67,60-29-16-10-17-30-60)61-31-18-11-19-32-61/h8-44,47-52,86H,45-46H2,1-7H3
InChIKeyVZCKGBJIMMFDSN-UHFFFAOYSA-N
XLogP21.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.38
LogP ≤ 521.68
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

CID 174017423
CID 174017423
CID 174132991
CID 174132991
CID 174015734
CID 174015734
2-dibenzothiophen-2-yl-N-[4-[4-[N-(2-dibenzothiophen-2-yl-6-methylphenyl)-4-(9,9-diphenylfluoren-2-yl)anilino]-3-methylphenyl]-2-methylphenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-6-methylaniline
CID 121323378
CID 174147504
CID 174147504
CID 174133044
CID 174133044
CID 174015503
CID 174015503
CID 174018022
CID 174018022
CID 174014927
CID 174014927
CID 174018047
CID 174018047
CID 174014741
CID 174014741
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 155240522

Frequently Asked Questions

What is the IUPAC name of CID 174017533?
The IUPAC name of CID 174017533 (CID 174017533) is not available.
What is the SMILES notation for CID 174017533?
The canonical SMILES for CID 174017533 is Cc1cc2c(cc1Nc1c(-c3cc(N(c4ccc(-c5ccccc5)cc4C)c4ccc(-c5ccccc5)cc4C)cc4c3[B]c3cccc5c3N4c3ccccc3C5(c3ccccc3)c3ccccc3)ccc3sc4ccccc4c13)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174017533?
The InChIKey is VZCKGBJIMMFDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H69BN3S/c1-53-49-68-69(83(6,7)46-45-82(68,4)5)52-71(53)86-80-63(41-44-77-78(80)64-33-20-23-38-76(64)89-77)65-50-62(87(72-42-39-58(47-54(72)2)56-25-12-8-13-26-56)73-43-40-59(48-55(73)3)57-27-14-9-15-28-57)51-75-79(65)85-70-36-24-35-67-81(70)88(75)74-37-22-21-34-66(74)84(67,60-29-16-10-17-30-60)61-31-18-11-19-32-61/h8-44,47-52,86H,45-46H2,1-7H3.
What are the key properties of CID 174017533?
CID 174017533 has a molecular weight of 1163.38 g/mol, XLogP of 21.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017533 is sourced from PubChem (CID 174017533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).