CID 174100891

C48H27B5N2 — CID 174100891

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c5cc43)cc2)c([B])c1[B]
InChIInChI=1S/C48H27B5N2/c49-44-43(45(50)47(52)48(53)46(44)51)31-21-23-33(24-22-31)54-39-15-6-4-13-35(39)37-26-38-36-14-5-7-16-40(36)55(42(38)27-41(37)54)34-12-8-11-32(25-34)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27H
InChIKeyFIRRRXNMVUXMOK-UHFFFAOYSA-N
MW685.82 g/mol
LogP6.85
Rot. Bonds5

About CID 174100891

CID 174100891 (PubChem CID 174100891) has the molecular formula C48H27B5N2 and a molecular weight of 685.82 g/mol.

Molecular Properties

Compound NameCID 174100891
PubChem CID174100891
Molecular FormulaC48H27B5N2
Molecular Weight685.82 g/mol
Exact Mass686.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c5cc43)cc2)c([B])c1[B]
InChIInChI=1S/C48H27B5N2/c49-44-43(45(50)47(52)48(53)46(44)51)31-21-23-33(24-22-31)54-39-15-6-4-13-35(39)37-26-38-36-14-5-7-16-40(36)55(42(38)27-41(37)54)34-12-8-11-32(25-34)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27H
InChIKeyFIRRRXNMVUXMOK-UHFFFAOYSA-N
XLogP6.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 56.85
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

7-[4-(4-carbazol-9-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134168520
5-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)indolo[2,3-b]carbazole;7-phenyl-5-(9-phenylcarbazol-3-yl)indolo[2,3-b]carbazole;7-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]indolo[2,3-b]carbazole
CID 158411261
2-carbazol-9-yl-5-phenyl-7-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134194417
7-phenyl-5-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]indolo[2,3-b]carbazole
CID 134168539
9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158633984
5-[4-(9-phenylcarbazol-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168715
3-carbazol-9-yl-9-(3-carbazol-9-ylphenyl)carbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(4-phenylphenyl)carbazole;5,7-diphenylindolo[2,3-b]carbazole
CID 159682410
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161418420
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377
2-[9-(4-phenylphenyl)carbazol-2-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 155241336
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002

Frequently Asked Questions

What is the IUPAC name of CID 174100891?
The IUPAC name of CID 174100891 (CID 174100891) is not available.
What is the SMILES notation for CID 174100891?
The canonical SMILES for CID 174100891 is [B]c1c([B])c([B])c(-c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c5cc43)cc2)c([B])c1[B].
What is the InChIKey of CID 174100891?
The InChIKey is FIRRRXNMVUXMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27B5N2/c49-44-43(45(50)47(52)48(53)46(44)51)31-21-23-33(24-22-31)54-39-15-6-4-13-35(39)37-26-38-36-14-5-7-16-40(36)55(42(38)27-41(37)54)34-12-8-11-32(25-34)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27H.
What are the key properties of CID 174100891?
CID 174100891 has a molecular weight of 685.82 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100891 is sourced from PubChem (CID 174100891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).