19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

C72H49BN2 — CID 170670081

IUPAC19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1c(ccc4c1ccc1ccccc14)B3c1ccc3c(ccc4ccccc43)c1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C72H49BN2/c1-46-42-55(50-20-10-5-11-21-50)43-47(2)69(46)56-44-67-70-68(45-56)75(58-34-28-52(29-35-58)49-18-8-4-9-19-49)72-64-37-31-54-23-13-15-25-60(54)62(64)39-41-66(72)73(70)65-40-38-61-59-24-14-12-22-53(59)30-36-63(61)71(65)74(67)57-32-26-51(27-33-57)48-16-6-3-7-17-48/h3-45H,1-2H3
InChIKeyVNBCYHHDYXRQCT-UHFFFAOYSA-N
MW953.01 g/mol
LogP17.67
Rot. Bonds6

About 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (PubChem CID 170670081) has the molecular formula C72H49BN2 and a molecular weight of 953.01 g/mol. Its IUPAC name is 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene.

Molecular Properties

Compound Name19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
PubChem CID170670081
Molecular FormulaC72H49BN2
Molecular Weight953.01 g/mol
Exact Mass952.40
IUPAC Name19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1c(ccc4c1ccc1ccccc14)B3c1ccc3c(ccc4ccccc43)c1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C72H49BN2/c1-46-42-55(50-20-10-5-11-21-50)43-47(2)69(46)56-44-67-70-68(45-56)75(58-34-28-52(29-35-58)49-18-8-4-9-19-49)72-64-37-31-54-23-13-15-25-60(54)62(64)39-41-66(72)73(70)65-40-38-61-59-24-14-12-22-53(59)30-36-63(61)71(65)74(67)57-32-26-51(27-33-57)48-16-6-3-7-17-48/h3-45H,1-2H3
InChIKeyVNBCYHHDYXRQCT-UHFFFAOYSA-N
XLogP17.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.01
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene 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

15-phenyl-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170669900
16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
CID 169073146
3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170670296
19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
CID 169072669
16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
CID 169072869
12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 169072579
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670236
15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670011
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005750
8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156752060
19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
CID 169073027
15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 169072989

Frequently Asked Questions

What is the IUPAC name of 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?
The IUPAC name of 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (CID 170670081) is 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene.
What is the SMILES notation for 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?
The canonical SMILES for 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1c(ccc4c1ccc1ccccc14)B3c1ccc3c(ccc4ccccc43)c1N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?
The InChIKey is VNBCYHHDYXRQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49BN2/c1-46-42-55(50-20-10-5-11-21-50)43-47(2)69(46)56-44-67-70-68(45-56)75(58-34-28-52(29-35-58)49-18-8-4-9-19-49)72-64-37-31-54-23-13-15-25-60(54)62(64)39-41-66(72)73(70)65-40-38-61-59-24-14-12-22-53(59)30-36-63(61)71(65)74(67)57-32-26-51(27-33-57)48-16-6-3-7-17-48/h3-45H,1-2H3.
What are the key properties of 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?
19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene has a molecular weight of 953.01 g/mol, XLogP of 17.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,6-dimethyl-4-phenylphenyl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is sourced from PubChem (CID 170670081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).