5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine

C44H33BN2 — CID 174098122

IUPAC5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Cc2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2C4)cc1
InChIInChI=1S/C44H33BN2/c1-5-16-36(17-6-1)46(37-18-7-2-8-19-37)40-24-26-42-34(30-40)28-32-14-13-15-33-29-35-31-41(25-27-43(35)45(42)44(32)33)47(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-27,30-31H,28-29H2
InChIKeyQYXKEMRXNWGDSO-UHFFFAOYSA-N
MW600.57 g/mol
LogP8.95
Rot. Bonds6

About 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine

5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine (PubChem CID 174098122) has the molecular formula C44H33BN2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine.

Molecular Properties

Compound Name5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine
PubChem CID174098122
Molecular FormulaC44H33BN2
Molecular Weight600.57 g/mol
Exact Mass600.27
IUPAC Name5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Cc2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2C4)cc1
InChIInChI=1S/C44H33BN2/c1-5-16-36(17-6-1)46(37-18-7-2-8-19-37)40-24-26-42-34(30-40)28-32-14-13-15-33-29-35-31-41(25-27-43(35)45(42)44(32)33)47(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-27,30-31H,28-29H2
InChIKeyQYXKEMRXNWGDSO-UHFFFAOYSA-N
XLogP8.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine with MolForge

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Related Compounds

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CID 121412737
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
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1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
N,N-diphenyl-3-[6-[3-(N-phenylanilino)phenyl]-9H-fluoren-3-yl]aniline
CID 157405754
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
4-(9H-fluoren-3-yl)-N,N-diphenylaniline
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4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 167707338
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
3-(9H-fluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
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N,N-diphenyl-4-(6-phenyl-9H-fluoren-3-yl)aniline
CID 158121495

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine?
The IUPAC name of 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine (CID 174098122) is 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine.
What is the SMILES notation for 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine?
The canonical SMILES for 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Cc2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2C4)cc1.
What is the InChIKey of 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine?
The InChIKey is QYXKEMRXNWGDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2/c1-5-16-36(17-6-1)46(37-18-7-2-8-19-37)40-24-26-42-34(30-40)28-32-14-13-15-33-29-35-31-41(25-27-43(35)45(42)44(32)33)47(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-27,30-31H,28-29H2.
What are the key properties of 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine?
5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine has a molecular weight of 600.57 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine is sourced from PubChem (CID 174098122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).