CID 174074109

C55H40B7N — CID 174074109

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccccc3)c3ccccc3-c3cc4c(cc3-c3ccccc3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c([B])c1C2(C)C
InChIInChI=1S/C55H40B7N/c1-54(2)44-42(46(56)50(60)51(61)48(44)58)43-45(54)49(59)53(52(62)47(43)57)63(33-15-7-4-8-16-33)41-20-12-10-18-35(41)37-26-38-34-17-9-11-19-39(34)55(31-22-28-21-29(24-31)25-32(55)23-28)40(38)27-36(37)30-13-5-3-6-14-30/h3-20,26-29,31-32H,21-25H2,1-2H3
InChIKeyMJNCYCDUHRKWCN-UHFFFAOYSA-N
MW790.62 g/mol
LogP6.08
Rot. Bonds5

About CID 174074109

CID 174074109 (PubChem CID 174074109) has the molecular formula C55H40B7N and a molecular weight of 790.62 g/mol.

Molecular Properties

Compound NameCID 174074109
PubChem CID174074109
Molecular FormulaC55H40B7N
Molecular Weight790.62 g/mol
Exact Mass791.38
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccccc3)c3ccccc3-c3cc4c(cc3-c3ccccc3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c([B])c1C2(C)C
InChIInChI=1S/C55H40B7N/c1-54(2)44-42(46(56)50(60)51(61)48(44)58)43-45(54)49(59)53(52(62)47(43)57)63(33-15-7-4-8-16-33)41-20-12-10-18-35(41)37-26-38-34-17-9-11-19-39(34)55(31-22-28-21-29(24-31)25-32(55)23-28)40(38)27-36(37)30-13-5-3-6-14-30/h3-20,26-29,31-32H,21-25H2,1-2H3
InChIKeyMJNCYCDUHRKWCN-UHFFFAOYSA-N
XLogP6.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.62
LogP ≤ 56.08
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

CID 174099797
CID 174099797
9,9-dimethyl-N-(4-phenylphenyl)-N-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-4-amine
CID 156567971
N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085165
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170143589
N-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567982
9,9-dimethyl-N-(2-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]fluoren-2-amine
CID 155399652
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
CID 174089410
CID 174089410
N-(4-phenylphenyl)-N-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176595500
N-(3-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 170117281
N-[3-(9H-fluoren-9-yl)phenyl]-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573645
N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 170117277

Frequently Asked Questions

What is the IUPAC name of CID 174074109?
The IUPAC name of CID 174074109 (CID 174074109) is not available.
What is the SMILES notation for CID 174074109?
The canonical SMILES for CID 174074109 is [B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccccc3)c3ccccc3-c3cc4c(cc3-c3ccccc3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c([B])c1C2(C)C.
What is the InChIKey of CID 174074109?
The InChIKey is MJNCYCDUHRKWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40B7N/c1-54(2)44-42(46(56)50(60)51(61)48(44)58)43-45(54)49(59)53(52(62)47(43)57)63(33-15-7-4-8-16-33)41-20-12-10-18-35(41)37-26-38-34-17-9-11-19-39(34)55(31-22-28-21-29(24-31)25-32(55)23-28)40(38)27-36(37)30-13-5-3-6-14-30/h3-20,26-29,31-32H,21-25H2,1-2H3.
What are the key properties of CID 174074109?
CID 174074109 has a molecular weight of 790.62 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074109 is sourced from PubChem (CID 174074109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).