N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C43H30BN3 — CID 172603886

IUPACN-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCc1ccccc1-c1ccccc1Nc1cc2c3c(c1)N(c1ccccc1)c1cccc4c1B3c1c-4cccc1N2c1ccccc1
InChIInChI=1S/C43H30BN3/c1-28-14-8-9-19-32(28)33-20-10-11-23-36(33)45-29-26-39-43-40(27-29)47(31-17-6-3-7-18-31)38-25-13-22-35-34-21-12-24-37(41(34)44(43)42(35)38)46(39)30-15-4-2-5-16-30/h2-27,45H,1H3
InChIKeySBHLDSPFFDAIBJ-UHFFFAOYSA-N
MW599.55 g/mol
LogP9.47
Rot. Bonds5

About N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 172603886) has the molecular formula C43H30BN3 and a molecular weight of 599.55 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID172603886
Molecular FormulaC43H30BN3
Molecular Weight599.55 g/mol
Exact Mass599.25
IUPAC NameN-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCc1ccccc1-c1ccccc1Nc1cc2c3c(c1)N(c1ccccc1)c1cccc4c1B3c1c-4cccc1N2c1ccccc1
InChIInChI=1S/C43H30BN3/c1-28-14-8-9-19-32(28)33-20-10-11-23-36(33)45-29-26-39-43-40(27-29)47(31-17-6-3-7-18-31)38-25-13-22-35-34-21-12-24-37(41(34)44(43)42(35)38)46(39)30-15-4-2-5-16-30/h2-27,45H,1H3
InChIKeySBHLDSPFFDAIBJ-UHFFFAOYSA-N
XLogP9.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.55
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176871149
18,24-diphenyl-18,24-diaza-1,4-diboraundecacyclo[17.15.1.13,11.02,17.04,33.05,10.06,31.023,35.025,34.027,32.015,36]hexatriaconta-2(17),3(36),5,7,9,11,13,15,19,21,23(35),25(34),26,28,30,32-hexadecaene
CID 156790835
11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 172603755
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 160636400
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317361
3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317224
2-methyl-3-(2-methylphenyl)-N-phenylaniline
CID 145291180
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 172603886) is N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is Cc1ccccc1-c1ccccc1Nc1cc2c3c(c1)N(c1ccccc1)c1cccc4c1B3c1c-4cccc1N2c1ccccc1.
What is the InChIKey of N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is SBHLDSPFFDAIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BN3/c1-28-14-8-9-19-32(28)33-20-10-11-23-36(33)45-29-26-39-43-40(27-29)47(31-17-6-3-7-18-31)38-25-13-22-35-34-21-12-24-37(41(34)44(43)42(35)38)46(39)30-15-4-2-5-16-30/h2-27,45H,1H3.
What are the key properties of N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 599.55 g/mol, XLogP of 9.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 172603886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).