N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine

C64H39NO — CID 130464727

About N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine

N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine (PubChem CID 130464727) has the molecular formula C64H39NO and a molecular weight of 838.02 g/mol. Its IUPAC name is N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine.

Molecular Properties

• Compound Name: N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
• PubChem CID: 130464727
• Molecular Formula: C64H39NO
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.30
• IUPAC Name: N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
• SMILES: c1ccc(N(c2ccc3c4ccccc4c4ccccc4c4ccccc4c4c(cc5ccc6cccc7ccc4c5c67)c3c2)c2cccc3c2Oc2ccccc2-c2ccccc2-3)cc1
• InChI: InChI=1S/C64H39NO/c1-2-18-43(19-3-1)65(59-30-15-29-55-51-26-9-8-24-49(51)53-27-12-13-31-60(53)66-64(55)59)44-35-37-52-48-23-7-5-21-46(48)45-20-4-6-22-47(45)50-25-10-11-28-54(50)63-56-36-34-41-17-14-16-40-32-33-42(62(56)61(40)41)38-58(63)57(52)39-44/h1-39H/b46-45-,50-47-,52-48-,58-57-,63-54-
• InChIKey: DXSQCPSYUFFODS-LGPFKVBCSA-N
• XLogP: 18.38
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The IUPAC name of N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine (CID 130464727) is N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine.

What is the SMILES notation for N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The canonical SMILES for N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine is c1ccc(N(c2ccc3c4ccccc4c4ccccc4c4ccccc4c4c(cc5ccc6cccc7ccc4c5c67)c3c2)c2cccc3c2Oc2ccccc2-c2ccccc2-3)cc1.

What is the InChIKey of N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The InChIKey is DXSQCPSYUFFODS-LGPFKVBCSA-N. The full InChI is InChI=1S/C64H39NO/c1-2-18-43(19-3-1)65(59-30-15-29-55-51-26-9-8-24-49(51)53-27-12-13-31-60(53)66-64(55)59)44-35-37-52-48-23-7-5-21-46(48)45-20-4-6-22-47(45)50-25-10-11-28-54(50)63-56-36-34-41-17-14-16-40-32-33-42(62(56)61(40)41)38-58(63)57(52)39-44/h1-39H/b46-45-,50-47-,52-48-,58-57-,63-54-.

What are the key properties of N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine has a molecular weight of 838.02 g/mol, XLogP of 18.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(24-nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaenyl)-N-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine is sourced from PubChem (CID 130464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).