CID 172510862

C46H48N3O2 — CID 172510862

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C](c2ccc3c(c2)c2ccccc2n3-c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(=O)CC1=O
InChIInChI=1S/C46H48N3O2/c1-28(2)34-19-14-20-35(29(3)4)44(34)48-42(50)27-43(51)49(45-36(30(5)6)21-15-22-37(45)31(7)8)46(48)32-24-25-41-39(26-32)38-18-12-13-23-40(38)47(41)33-16-10-9-11-17-33/h9-26,28-31H,27H2,1-8H3
InChIKeyVJFIKEBOUPBUNL-UHFFFAOYSA-N
MW674.91 g/mol
LogP11.58
Rot. Bonds8

About CID 172510862

CID 172510862 (PubChem CID 172510862) has the molecular formula C46H48N3O2 and a molecular weight of 674.91 g/mol.

Molecular Properties

Compound NameCID 172510862
PubChem CID172510862
Molecular FormulaC46H48N3O2
Molecular Weight674.91 g/mol
Exact Mass674.37
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C](c2ccc3c(c2)c2ccccc2n3-c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(=O)CC1=O
InChIInChI=1S/C46H48N3O2/c1-28(2)34-19-14-20-35(29(3)4)44(34)48-42(50)27-43(51)49(45-36(30(5)6)21-15-22-37(45)31(7)8)46(48)32-24-25-41-39(26-32)38-18-12-13-23-40(38)47(41)33-16-10-9-11-17-33/h9-26,28-31H,27H2,1-8H3
InChIKeyVJFIKEBOUPBUNL-UHFFFAOYSA-N
XLogP11.58
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
CID 172510768
CID 172510768
CID 172510888
CID 172510888
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
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121247998
3-(9-phenylcarbazol-3-yl)-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590601
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390

Frequently Asked Questions

What is the IUPAC name of CID 172510862?
The IUPAC name of CID 172510862 (CID 172510862) is not available.
What is the SMILES notation for CID 172510862?
The canonical SMILES for CID 172510862 is CC(C)c1cccc(C(C)C)c1N1[C](c2ccc3c(c2)c2ccccc2n3-c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(=O)CC1=O.
What is the InChIKey of CID 172510862?
The InChIKey is VJFIKEBOUPBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N3O2/c1-28(2)34-19-14-20-35(29(3)4)44(34)48-42(50)27-43(51)49(45-36(30(5)6)21-15-22-37(45)31(7)8)46(48)32-24-25-41-39(26-32)38-18-12-13-23-40(38)47(41)33-16-10-9-11-17-33/h9-26,28-31H,27H2,1-8H3.
What are the key properties of CID 172510862?
CID 172510862 has a molecular weight of 674.91 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172510862 is sourced from PubChem (CID 172510862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).