CID 174033967

C44H27BN2 — CID 174033967

IUPAC—
SMILES[B]c1cccc2cccc(N3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4-c4cccc5cccc3c45)c12
InChIInChI=1S/C44H27BN2/c45-37-18-7-11-29-13-9-21-41(44(29)37)47-40-20-8-12-28-10-6-17-35(43(28)40)34-24-22-31(27-42(34)47)30-23-25-39-36(26-30)33-16-4-5-19-38(33)46(39)32-14-2-1-3-15-32/h1-27H
InChIKeyHKWQAGMNKGETNS-UHFFFAOYSA-N
MW594.53 g/mol
LogP11.00
Rot. Bonds3

About CID 174033967

CID 174033967 (PubChem CID 174033967) has the molecular formula C44H27BN2 and a molecular weight of 594.53 g/mol.

Molecular Properties

Compound NameCID 174033967
PubChem CID174033967
Molecular FormulaC44H27BN2
Molecular Weight594.53 g/mol
Exact Mass594.23
IUPAC Name—
SMILES[B]c1cccc2cccc(N3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4-c4cccc5cccc3c45)c12
InChIInChI=1S/C44H27BN2/c45-37-18-7-11-29-13-9-21-41(44(29)37)47-40-20-8-12-28-10-6-17-35(43(28)40)34-24-22-31(27-42(34)47)30-23-25-39-36(26-30)33-16-4-5-19-38(33)46(39)32-14-2-1-3-15-32/h1-27H
InChIKeyHKWQAGMNKGETNS-UHFFFAOYSA-N
XLogP11.00
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(8-bromonaphthalen-1-yl)-5-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 135279846
12-[4-[3-(9-phenylcarbazol-3-yl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155788920
8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 135279903
5-naphthalen-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369788
3-(9-fluoranthen-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 71291323
N-[9-(4-fluorophenyl)carbazol-3-yl]-8-phenyl-N-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 129092254
5-[9-[2-(2-carbazol-9-ylphenyl)phenyl]carbazol-4-yl]-3,9-diphenylcarbazole
CID 171596813
3-[9-(4-fluoranthen-3-ylnaphthalen-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 71291329
bis(buta-1,3-diene);3-[9-(2-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 142314963
3-[2-[2-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-9-phenylcarbazole
CID 126764137
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
3-(9-phenylcarbazol-3-yl)-9-[2-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590325

Frequently Asked Questions

What is the IUPAC name of CID 174033967?
The IUPAC name of CID 174033967 (CID 174033967) is not available.
What is the SMILES notation for CID 174033967?
The canonical SMILES for CID 174033967 is [B]c1cccc2cccc(N3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4-c4cccc5cccc3c45)c12.
What is the InChIKey of CID 174033967?
The InChIKey is HKWQAGMNKGETNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN2/c45-37-18-7-11-29-13-9-21-41(44(29)37)47-40-20-8-12-28-10-6-17-35(43(28)40)34-24-22-31(27-42(34)47)30-23-25-39-36(26-30)33-16-4-5-19-38(33)46(39)32-14-2-1-3-15-32/h1-27H.
What are the key properties of CID 174033967?
CID 174033967 has a molecular weight of 594.53 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174033967 is sourced from PubChem (CID 174033967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).