2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

C42H29BN2 — CID 142543618

IUPAC2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc(-c2cccc(N3B4c5c(cccc5-c5ccccc5N4c4cccc(-c5ccccc5)c4)-c4ccccc43)c2)cc1
InChIInChI=1S/C42H29BN2/c1-3-14-30(15-4-1)32-18-11-20-34(28-32)44-40-26-9-7-22-36(40)38-24-13-25-39-37-23-8-10-27-41(37)45(43(44)42(38)39)35-21-12-19-33(29-35)31-16-5-2-6-17-31/h1-29H
InChIKeyQCMGJKATIMHNRH-UHFFFAOYSA-N
MW572.52 g/mol
LogP10.35
Rot. Bonds4

About 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (PubChem CID 142543618) has the molecular formula C42H29BN2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.

Molecular Properties

Compound Name2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
PubChem CID142543618
Molecular FormulaC42H29BN2
Molecular Weight572.52 g/mol
Exact Mass572.24
IUPAC Name2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc(-c2cccc(N3B4c5c(cccc5-c5ccccc5N4c4cccc(-c5ccccc5)c4)-c4ccccc43)c2)cc1
InChIInChI=1S/C42H29BN2/c1-3-14-30(15-4-1)32-18-11-20-34(28-32)44-40-26-9-7-22-36(40)38-24-13-25-39-37-23-8-10-27-41(37)45(43(44)42(38)39)35-21-12-19-33(29-35)31-16-5-2-6-17-31/h1-29H
InChIKeyQCMGJKATIMHNRH-UHFFFAOYSA-N
XLogP10.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene with MolForge

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Related Compounds

6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
CID 163768653
18,28-diphenyl-34-oxa-1,14-diaza-32-boranonacyclo[19.10.2.16,9.02,7.08,13.014,32.015,20.025,33.026,31]tetratriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21,23,25(33),26(31),27,29-pentadecaene
CID 142543663
11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
CID 155614034
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
CID 174077120
2,20-diphenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
CID 155614093
2-phenyl-11-(9-phenylcarbazol-3-yl)-20-triphenylen-2-yl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 155614127
2-phenyl-20-(4-phenylbenzo[h]quinazolin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543703
2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
CID 157443069
11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90069681
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168

Frequently Asked Questions

What is the IUPAC name of 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The IUPAC name of 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (CID 142543618) is 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.
What is the SMILES notation for 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The canonical SMILES for 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is c1ccc(-c2cccc(N3B4c5c(cccc5-c5ccccc5N4c4cccc(-c5ccccc5)c4)-c4ccccc43)c2)cc1.
What is the InChIKey of 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The InChIKey is QCMGJKATIMHNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2/c1-3-14-30(15-4-1)32-18-11-20-34(28-32)44-40-26-9-7-22-36(40)38-24-13-25-39-37-23-8-10-27-41(37)45(43(44)42(38)39)35-21-12-19-33(29-35)31-16-5-2-6-17-31/h1-29H.
What are the key properties of 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene has a molecular weight of 572.52 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is sourced from PubChem (CID 142543618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).