CID 174101282

C63H31B10N5 — CID 174101282

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c1n2-c1ccccc1
InChIInChI=1S/C63H31B10N5/c64-47-45-43-49(66)51(68)53(70)55(72)57(43)77(40-24-14-5-15-25-40)59(45)60-46(48(47)65)44-50(67)52(69)54(71)56(73)58(44)78(60)42-27-26-36(39-29-37(32-16-6-1-7-17-32)28-38(30-39)33-18-8-2-9-19-33)31-41(42)63-75-61(34-20-10-3-11-21-34)74-62(76-63)35-22-12-4-13-23-35/h1-31H
InChIKeyIDBBSQRJWJUVIP-UHFFFAOYSA-N
MW966.10 g/mol
LogP4.01
Rot. Bonds8

About CID 174101282

CID 174101282 (PubChem CID 174101282) has the molecular formula C63H31B10N5 and a molecular weight of 966.10 g/mol.

Molecular Properties

Compound NameCID 174101282
PubChem CID174101282
Molecular FormulaC63H31B10N5
Molecular Weight966.10 g/mol
Exact Mass967.35
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c1n2-c1ccccc1
InChIInChI=1S/C63H31B10N5/c64-47-45-43-49(66)51(68)53(70)55(72)57(43)77(40-24-14-5-15-25-40)59(45)60-46(48(47)65)44-50(67)52(69)54(71)56(73)58(44)78(60)42-27-26-36(39-29-37(32-16-6-1-7-17-32)28-38(30-39)33-18-8-2-9-19-33)31-41(42)63-75-61(34-20-10-3-11-21-34)74-62(76-63)35-22-12-4-13-23-35/h1-31H
InChIKeyIDBBSQRJWJUVIP-UHFFFAOYSA-N
XLogP4.01
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500966.10
LogP ≤ 54.01
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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155232537
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 149424415
CID 174289350
CID 174289350
CID 174289219
CID 174289219
2,4,9-triphenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 171437944
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155232535
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]-3,6-diphenylcarbazole
CID 138599572
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155233044
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(3-phenylcarbazol-9-yl)carbazole
CID 121382492
9-[3-[3-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4-methylphenyl)carbazole
CID 162500632
CID 174096171
CID 174096171
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole
CID 121422470

Frequently Asked Questions

What is the IUPAC name of CID 174101282?
The IUPAC name of CID 174101282 (CID 174101282) is not available.
What is the SMILES notation for CID 174101282?
The canonical SMILES for CID 174101282 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c1n2-c1ccccc1.
What is the InChIKey of CID 174101282?
The InChIKey is IDBBSQRJWJUVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H31B10N5/c64-47-45-43-49(66)51(68)53(70)55(72)57(43)77(40-24-14-5-15-25-40)59(45)60-46(48(47)65)44-50(67)52(69)54(71)56(73)58(44)78(60)42-27-26-36(39-29-37(32-16-6-1-7-17-32)28-38(30-39)33-18-8-2-9-19-33)31-41(42)63-75-61(34-20-10-3-11-21-34)74-62(76-63)35-22-12-4-13-23-35/h1-31H.
What are the key properties of CID 174101282?
CID 174101282 has a molecular weight of 966.10 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101282 is sourced from PubChem (CID 174101282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).