N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine

C68H40BN3 — CID 176825874

About N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine

N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine (PubChem CID 176825874) has the molecular formula C68H40BN3 and a molecular weight of 909.90 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine.

Molecular Properties

• Compound Name: N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine
• PubChem CID: 176825874
• Molecular Formula: C68H40BN3
• Molecular Weight: 909.90 g/mol
• Exact Mass: 909.33
• IUPAC Name: N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)-n3c6ccccc6c6c7ccccc7cc(c63)B5c3ccc5c6c7c8c(cccc8ccc7n-4c36)-c3ccccc3-5)cc2)cc1
• InChI: InChI=1S/C68H40BN3/c1-3-14-41(15-4-1)43-26-31-47(32-27-43)70(48-33-28-44(29-34-48)42-16-5-2-6-17-42)49-39-60-66-61(40-49)72-59-37-30-45-19-13-24-53-51-21-9-10-22-52(51)54-35-36-56(67(72)64(54)65(59)62(45)53)69(66)57-38-46-18-7-8-20-50(46)63-55-23-11-12-25-58(55)71(60)68(57)63/h1-40H
• InChIKey: JNAJJYIRHZYECM-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.90
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine?

The IUPAC name of N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine (CID 176825874) is N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine.

What is the SMILES notation for N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine?

The canonical SMILES for N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)-n3c6ccccc6c6c7ccccc7cc(c63)B5c3ccc5c6c7c8c(cccc8ccc7n-4c36)-c3ccccc3-5)cc2)cc1.

What is the InChIKey of N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine?

The InChIKey is JNAJJYIRHZYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40BN3/c1-3-14-41(15-4-1)43-26-31-47(32-27-43)70(48-33-28-44(29-34-48)42-16-5-2-6-17-42)49-39-60-66-61(40-49)72-59-37-30-45-19-13-24-53-51-21-9-10-22-52(51)54-35-36-56(67(72)64(54)65(59)62(45)53)69(66)57-38-46-18-7-8-20-50(46)63-55-23-11-12-25-58(55)71(60)68(57)63/h1-40H.

What are the key properties of N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine?

N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine has a molecular weight of 909.90 g/mol, XLogP of 15.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-phenylphenyl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaen-43-amine is sourced from PubChem (CID 176825874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).