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

C42H27BN4 — CID 142543703

IUPAC2-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
SMILESc1ccc(-c2nc(N3B4c5c(cccc5-c5ccccc53)-c3ccccc3N4c3ccccc3)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H27BN4/c1-3-15-29(16-4-1)40-36-27-26-28-14-7-8-19-31(28)41(36)45-42(44-40)47-38-25-12-10-21-33(38)35-23-13-22-34-32-20-9-11-24-37(32)46(43(47)39(34)35)30-17-5-2-6-18-30/h1-27H
InChIKeyKHHRSJGQVYVXBX-UHFFFAOYSA-N
MW598.52 g/mol
LogP9.78
Rot. Bonds3

About 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

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 (PubChem CID 142543703) has the molecular formula C42H27BN4 and a molecular weight of 598.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142543703
Molecular FormulaC42H27BN4
Molecular Weight598.52 g/mol
Exact Mass598.23
IUPAC Name2-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
SMILESc1ccc(-c2nc(N3B4c5c(cccc5-c5ccccc53)-c3ccccc3N4c3ccccc3)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H27BN4/c1-3-15-29(16-4-1)40-36-27-26-28-14-7-8-19-31(28)41(36)45-42(44-40)47-38-25-12-10-21-33(38)35-23-13-22-34-32-20-9-11-24-37(32)46(43(47)39(34)35)30-17-5-2-6-18-30/h1-27H
InChIKeyKHHRSJGQVYVXBX-UHFFFAOYSA-N
XLogP9.78
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2,20-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
10-(4-phenylbenzo[h]quinazolin-2-yl)phenoxazine
CID 130396189
2-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 121402019
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline
CID 122497102
10-phenyl-3-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[g]carbazol-8-yl]phenothiazine
CID 134432144
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
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
4-phenyl-2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinazoline
CID 121402040
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
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121465327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(N3B4c5c(cccc5-c5ccccc53)-c3ccccc3N4c3ccccc3)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is KHHRSJGQVYVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN4/c1-3-15-29(16-4-1)40-36-27-26-28-14-7-8-19-31(28)41(36)45-42(44-40)47-38-25-12-10-21-33(38)35-23-13-22-34-32-20-9-11-24-37(32)46(43(47)39(34)35)30-17-5-2-6-18-30/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 598.52 g/mol, XLogP of 9.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142543703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).