CID 175618545

C58H38B5N — CID 175618545

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3ccc(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c2)c([B])c1[B]
InChIInChI=1S/C58H38B5N/c1-57(2)47-23-9-6-22-45(47)46-34-42(30-31-48(46)57)64(40-28-26-35(27-29-40)36-14-12-15-37(32-36)51-52(59)54(61)56(63)55(62)53(51)60)41-19-13-18-39(33-41)58(38-16-4-3-5-17-38)49-24-10-7-20-43(49)44-21-8-11-25-50(44)58/h3-34H,1-2H3
InChIKeyZCAPEIRKTOYNFY-UHFFFAOYSA-N
MW803.01 g/mol
LogP9.13
Rot. Bonds7

About CID 175618545

CID 175618545 (PubChem CID 175618545) has the molecular formula C58H38B5N and a molecular weight of 803.01 g/mol.

Molecular Properties

Compound NameCID 175618545
PubChem CID175618545
Molecular FormulaC58H38B5N
Molecular Weight803.01 g/mol
Exact Mass803.35
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3ccc(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c2)c([B])c1[B]
InChIInChI=1S/C58H38B5N/c1-57(2)47-23-9-6-22-45(47)46-34-42(30-31-48(46)57)64(40-28-26-35(27-29-40)36-14-12-15-37(32-36)51-52(59)54(61)56(63)55(62)53(51)60)41-19-13-18-39(33-41)58(38-16-4-3-5-17-38)49-24-10-7-20-43(49)44-21-8-11-25-50(44)58/h3-34H,1-2H3
InChIKeyZCAPEIRKTOYNFY-UHFFFAOYSA-N
XLogP9.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 170375601
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 154972931
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-3-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 175618041
9,9-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 139384269
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 126548554
N-(9,9-dimethylfluoren-3-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-3-amine;N-(9,9-dimethylfluoren-4-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 158283164
N-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine
CID 155096728
3,5-diphenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-(9-phenylfluoren-9-yl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;N-[3-(9-phenylfluoren-9-yl)phenyl]-3-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159530937
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine
CID 159624987
1-N-(9,9-diphenylfluoren-3-yl)-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-3-N-(2-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096776

Frequently Asked Questions

What is the IUPAC name of CID 175618545?
The IUPAC name of CID 175618545 (CID 175618545) is not available.
What is the SMILES notation for CID 175618545?
The canonical SMILES for CID 175618545 is [B]c1c([B])c([B])c(-c2cccc(-c3ccc(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c2)c([B])c1[B].
What is the InChIKey of CID 175618545?
The InChIKey is ZCAPEIRKTOYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38B5N/c1-57(2)47-23-9-6-22-45(47)46-34-42(30-31-48(46)57)64(40-28-26-35(27-29-40)36-14-12-15-37(32-36)51-52(59)54(61)56(63)55(62)53(51)60)41-19-13-18-39(33-41)58(38-16-4-3-5-17-38)49-24-10-7-20-43(49)44-21-8-11-25-50(44)58/h3-34H,1-2H3.
What are the key properties of CID 175618545?
CID 175618545 has a molecular weight of 803.01 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175618545 is sourced from PubChem (CID 175618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).