CID 174089410

C56H40B7N — CID 174089410

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccc(-c4ccc(C5CC6CCC5C6)c5cccc(-c6ccccc6)c45)cc3)c3ccccc3-c3ccccc3)c([B])c1C2(C)C
InChIInChI=1S/C56H40B7N/c1-56(2)46-44(48(57)52(61)53(62)50(46)59)45-47(56)51(60)55(54(63)49(45)58)64(42-19-10-9-16-36(42)31-12-5-3-6-13-31)35-24-22-33(23-25-35)38-26-27-39(41-29-30-20-21-34(41)28-30)40-18-11-17-37(43(38)40)32-14-7-4-8-15-32/h3-19,22-27,30,34,41H,20-21,28-29H2,1-2H3
InChIKeyUVIQHYAPEDTGBX-UHFFFAOYSA-N
MW802.63 g/mol
LogP7.08
Rot. Bonds7

About CID 174089410

CID 174089410 (PubChem CID 174089410) has the molecular formula C56H40B7N and a molecular weight of 802.63 g/mol.

Molecular Properties

Compound NameCID 174089410
PubChem CID174089410
Molecular FormulaC56H40B7N
Molecular Weight802.63 g/mol
Exact Mass803.38
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccc(-c4ccc(C5CC6CCC5C6)c5cccc(-c6ccccc6)c45)cc3)c3ccccc3-c3ccccc3)c([B])c1C2(C)C
InChIInChI=1S/C56H40B7N/c1-56(2)46-44(48(57)52(61)53(62)50(46)59)45-47(56)51(60)55(54(63)49(45)58)64(42-19-10-9-16-36(42)31-12-5-3-6-13-31)35-24-22-33(23-25-35)38-26-27-39(41-29-30-20-21-34(41)28-30)40-18-11-17-37(43(38)40)32-14-7-4-8-15-32/h3-19,22-27,30,34,41H,20-21,28-29H2,1-2H3
InChIKeyUVIQHYAPEDTGBX-UHFFFAOYSA-N
XLogP7.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.63
LogP ≤ 57.08
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

N-[4-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 168738524
CID 174074109
CID 174074109
N-[4-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-4-(4-phenylphenyl)fluoren-2-amine
CID 168739230
N-[4-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]-N,8-bis(4-cyclohexylphenyl)-9,9-dimethylfluoren-2-amine
CID 168738817
N-[4-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-8-(2-phenylphenyl)fluoren-2-amine
CID 168738800
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 170179842
9,9-dimethyl-N-(2-phenylphenyl)-N-[4-[4-(4-tetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trienyl)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 168764943
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[2-(2-cyclohexylphenyl)phenyl]-9,9-dimethyl-1,5-diphenylfluoren-2-amine
CID 168739187
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(2-cyclohexylphenyl)-9,9-dimethyl-1,5-diphenylfluoren-2-amine
CID 168738645
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-5-(4-cyclohexylphenyl)-N-[2-(2-cyclohexylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168739394
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-1-phenylfluoren-2-amine
CID 168738478
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(2-cyclohexylphenyl)phenyl]-9,9-dimethyl-1-naphthalen-1-ylfluoren-2-amine
CID 168739282

Frequently Asked Questions

What is the IUPAC name of CID 174089410?
The IUPAC name of CID 174089410 (CID 174089410) is not available.
What is the SMILES notation for CID 174089410?
The canonical SMILES for CID 174089410 is [B]c1c([B])c([B])c2c(c1[B])-c1c([B])c([B])c(N(c3ccc(-c4ccc(C5CC6CCC5C6)c5cccc(-c6ccccc6)c45)cc3)c3ccccc3-c3ccccc3)c([B])c1C2(C)C.
What is the InChIKey of CID 174089410?
The InChIKey is UVIQHYAPEDTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40B7N/c1-56(2)46-44(48(57)52(61)53(62)50(46)59)45-47(56)51(60)55(54(63)49(45)58)64(42-19-10-9-16-36(42)31-12-5-3-6-13-31)35-24-22-33(23-25-35)38-26-27-39(41-29-30-20-21-34(41)28-30)40-18-11-17-37(43(38)40)32-14-7-4-8-15-32/h3-19,22-27,30,34,41H,20-21,28-29H2,1-2H3.
What are the key properties of CID 174089410?
CID 174089410 has a molecular weight of 802.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089410 is sourced from PubChem (CID 174089410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).