CID 174069975

C56H6B33N — CID 174069975

IUPAC—
SMILES[B]c1cc(N(c2ccc(C3(c4c([B])c([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)cc2)c2c([B])c([B])c(C3(c4cc([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)c([B])c2[B])c([B])c([B])c1[B]
InChIInChI=1S/C56H6B33N/c57-10-5-9(23(59)39(75)24(10)60)56(19-15(29(65)43(79)47(83)33(19)69)16-20(56)34(70)48(84)44(80)30(16)66)22-37(73)52(88)54(53(89)38(22)74)90(12-6-11(58)25(61)40(76)26(12)62)8-3-1-7(2-4-8)55(21-35(71)49(85)51(87)50(86)36(21)72)17-13(27(63)41(77)45(81)31(17)67)14-18(55)32(68)46(82)42(78)28(14)64/h1-6H
InChIKeyKHFACVVYECNGOM-UHFFFAOYSA-N
MW1049.47 g/mol
LogP-25.92
Rot. Bonds7

About CID 174069975

CID 174069975 (PubChem CID 174069975) has the molecular formula C56H6B33N and a molecular weight of 1049.47 g/mol.

Molecular Properties

Compound NameCID 174069975
PubChem CID174069975
Molecular FormulaC56H6B33N
Molecular Weight1049.47 g/mol
Exact Mass1055.36
IUPAC Name—
SMILES[B]c1cc(N(c2ccc(C3(c4c([B])c([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)cc2)c2c([B])c([B])c(C3(c4cc([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)c([B])c2[B])c([B])c([B])c1[B]
InChIInChI=1S/C56H6B33N/c57-10-5-9(23(59)39(75)24(10)60)56(19-15(29(65)43(79)47(83)33(19)69)16-20(56)34(70)48(84)44(80)30(16)66)22-37(73)52(88)54(53(89)38(22)74)90(12-6-11(58)25(61)40(76)26(12)62)8-3-1-7(2-4-8)55(21-35(71)49(85)51(87)50(86)36(21)72)17-13(27(63)41(77)45(81)31(17)67)14-18(55)32(68)46(82)42(78)28(14)64/h1-6H
InChIKeyKHFACVVYECNGOM-UHFFFAOYSA-N
XLogP-25.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001049.47
LogP ≤ 5-25.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 174069975 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174069957
CID 174069957
CID 174069998
CID 174069998
CID 174075069
CID 174075069
CID 175618545
CID 175618545
CID 174089410
CID 174089410
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 118193667
4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N-[4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)phenyl]-N-phenylaniline
CID 134944054
CID 174099797
CID 174099797
CID 174067151
CID 174067151
CID 174089341
CID 174089341
N-naphthalen-2-yl-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-4-amine
CID 121464393
N-(2-methyl-4,6-diphenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 155623458

Frequently Asked Questions

What is the IUPAC name of CID 174069975?
The IUPAC name of CID 174069975 (CID 174069975) is not available.
What is the SMILES notation for CID 174069975?
The canonical SMILES for CID 174069975 is [B]c1cc(N(c2ccc(C3(c4c([B])c([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)cc2)c2c([B])c([B])c(C3(c4cc([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c43)c([B])c2[B])c([B])c([B])c1[B].
What is the InChIKey of CID 174069975?
The InChIKey is KHFACVVYECNGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H6B33N/c57-10-5-9(23(59)39(75)24(10)60)56(19-15(29(65)43(79)47(83)33(19)69)16-20(56)34(70)48(84)44(80)30(16)66)22-37(73)52(88)54(53(89)38(22)74)90(12-6-11(58)25(61)40(76)26(12)62)8-3-1-7(2-4-8)55(21-35(71)49(85)51(87)50(86)36(21)72)17-13(27(63)41(77)45(81)31(17)67)14-18(55)32(68)46(82)42(78)28(14)64/h1-6H.
What are the key properties of CID 174069975?
CID 174069975 has a molecular weight of 1049.47 g/mol, XLogP of -25.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069975 is sourced from PubChem (CID 174069975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).