CID 159471521

C80H56BN7P3Y — CID 159471521

IUPAC—
SMILES[3H][B]P(P)P.[Y].c1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccccn7)nc6)cc5c5ccccc5c4c3)cn2)nc1.c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C42H27N3.C38H24N4.BH5P3.Y/c1-2-12-28(13-3-1)43-41-24-22-29(44-37-18-8-4-14-31(37)32-15-5-9-19-38(32)44)26-35(41)36-27-30(23-25-42(36)43)45-39-20-10-6-16-33(39)34-17-7-11-21-40(34)45;1-2-8-30-29(7-1)33-21-25(27-13-17-37(41-23-27)35-9-3-5-19-39-35)11-15-31(33)32-16-12-26(22-34(30)32)28-14-18-38(42-24-28)36-10-4-6-20-40-36;1-4(2)3;/h1-27H;1-24H;1H,2-3H2;/i;;1T;
InChIKeyFQYDASPYAFXPRI-OMZIZINFSA-N
MW1310.03 g/mol
LogP21.23
Rot. Bonds8

About CID 159471521

CID 159471521 (PubChem CID 159471521) has the molecular formula C80H56BN7P3Y and a molecular weight of 1310.03 g/mol.

Molecular Properties

Compound NameCID 159471521
PubChem CID159471521
Molecular FormulaC80H56BN7P3Y
Molecular Weight1310.03 g/mol
Exact Mass1309.30
IUPAC Name—
SMILES[3H][B]P(P)P.[Y].c1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccccn7)nc6)cc5c5ccccc5c4c3)cn2)nc1.c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C42H27N3.C38H24N4.BH5P3.Y/c1-2-12-28(13-3-1)43-41-24-22-29(44-37-18-8-4-14-31(37)32-15-5-9-19-38(32)44)26-35(41)36-27-30(23-25-42(36)43)45-39-20-10-6-16-33(39)34-17-7-11-21-40(34)45;1-2-8-30-29(7-1)33-21-25(27-13-17-37(41-23-27)35-9-3-5-19-39-35)11-15-31(33)32-16-12-26(22-34(30)32)28-14-18-38(42-24-28)36-10-4-6-20-40-36;1-4(2)3;/h1-27H;1-24H;1H,2-3H2;/i;;1T;
InChIKeyFQYDASPYAFXPRI-OMZIZINFSA-N
XLogP21.23
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.03
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-3-[4-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]carbazole
CID 164817113
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
9-phenyl-3-[5-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]-2-pyridinyl]carbazole
CID 56943928
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-[4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]carbazole
CID 118289395
2-(9-phenylcarbazol-2-yl)-9-triphenylen-2-ylcarbazole;3-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;3-(9-pyridin-4-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-pyridin-4-yl-3-(9-pyridin-4-ylcarbazol-3-yl)carbazole;9-pyrimidin-5-yl-3-(9-pyrimidin-5-ylcarbazol-3-yl)carbazole
CID 164974566
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989

Frequently Asked Questions

What is the IUPAC name of CID 159471521?
The IUPAC name of CID 159471521 (CID 159471521) is not available.
What is the SMILES notation for CID 159471521?
The canonical SMILES for CID 159471521 is [3H][B]P(P)P.[Y].c1ccc(-c2ccc(-c3ccc4c5ccc(-c6ccc(-c7ccccn7)nc6)cc5c5ccccc5c4c3)cn2)nc1.c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of CID 159471521?
The InChIKey is FQYDASPYAFXPRI-OMZIZINFSA-N. The full InChI is InChI=1S/C42H27N3.C38H24N4.BH5P3.Y/c1-2-12-28(13-3-1)43-41-24-22-29(44-37-18-8-4-14-31(37)32-15-5-9-19-38(32)44)26-35(41)36-27-30(23-25-42(36)43)45-39-20-10-6-16-33(39)34-17-7-11-21-40(34)45;1-2-8-30-29(7-1)33-21-25(27-13-17-37(41-23-27)35-9-3-5-19-39-35)11-15-31(33)32-16-12-26(22-34(30)32)28-14-18-38(42-24-28)36-10-4-6-20-40-36;1-4(2)3;/h1-27H;1-24H;1H,2-3H2;/i;;1T;.
What are the key properties of CID 159471521?
CID 159471521 has a molecular weight of 1310.03 g/mol, XLogP of 21.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159471521 is sourced from PubChem (CID 159471521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).