4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine

C101H96N23O+ — CID 161080924

About 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine

4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine (PubChem CID 161080924) has the molecular formula C101H96N23O+ and a molecular weight of 1648.04 g/mol. Its IUPAC name is 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine.

Molecular Properties

• Compound Name: 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine
• PubChem CID: 161080924
• Molecular Formula: C101H96N23O+
• Molecular Weight: 1648.04 g/mol
• Exact Mass: 1646.82
• IUPAC Name: 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine
• SMILES: C=C/C(=C\C=C\c1nc2ccc3[nH]ncc3c2c2c1CCCC2)CC(N)N.C=NC1CN=CC1/C=C/c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Oc1ccc(-c2nc3cc[n+]4[nH]ccc4c3c3c2CCCC3)cc1.c1ccc2c(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)n[nH]c2c1.c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
• InChI: InChI=1S/C22H25N5.C21H17N5.C21H21N5.C20H17N3O.C17H15N5/c1-2-14(12-21(23)24)6-5-9-18-15-7-3-4-8-16(15)22-17-13-25-27-19(17)10-11-20(22)26-18;1-2-6-13-12(5-1)19-15-11-22-24-17(15)9-10-18(19)23-20(13)21-14-7-3-4-8-16(14)25-26-21;1-22-20-12-23-10-13(20)6-7-17-14-4-2-3-5-15(14)21-16-11-24-26-18(16)8-9-19(21)25-17;24-14-7-5-13(6-8-14)20-16-4-2-1-3-15(16)19-17(22-20)10-12-23-18(19)9-11-21-23;1-2-4-12-11(3-1)16-13-9-20-22-14(13)5-6-15(16)21-17(12)10-7-18-19-8-10/h2,5-6,9-11,13,21H,1,3-4,7-8,12,23-24H2,(H,25,27);3-4,7-11H,1-2,5-6H2,(H,22,24)(H,25,26);6-11,13,20H,1-5,12H2,(H,24,26);5-12H,1-4H2,(H,21,22,24);5-9H,1-4H2,(H,18,19)(H,20,22)/p+1/b9-5+,14-6+;;7-6+
• InChIKey: SCWSIMXESQUYFI-DAOLXVMWSA-O
• XLogP: 18.99
• TPSA: 353.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.04
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine?

The IUPAC name of 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine (CID 161080924) is 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine.

What is the SMILES notation for 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine?

The canonical SMILES for 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine is C=C/C(=C\C=C\c1nc2ccc3[nH]ncc3c2c2c1CCCC2)CC(N)N.C=NC1CN=CC1/C=C/c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Oc1ccc(-c2nc3cc[n+]4[nH]ccc4c3c3c2CCCC3)cc1.c1ccc2c(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)n[nH]c2c1.c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.

What is the InChIKey of 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine?

The InChIKey is SCWSIMXESQUYFI-DAOLXVMWSA-O. The full InChI is InChI=1S/C22H25N5.C21H17N5.C21H21N5.C20H17N3O.C17H15N5/c1-2-14(12-21(23)24)6-5-9-18-15-7-3-4-8-16(15)22-17-13-25-27-19(17)10-11-20(22)26-18;1-2-6-13-12(5-1)19-15-11-22-24-17(15)9-10-18(19)23-20(13)21-14-7-3-4-8-16(14)25-26-21;1-22-20-12-23-10-13(20)6-7-17-14-4-2-3-5-15(14)21-16-11-24-26-18(16)8-9-19(21)25-17;24-14-7-5-13(6-8-14)20-16-4-2-1-3-15(16)19-17(22-20)10-12-23-18(19)9-11-21-23;1-2-4-12-11(3-1)16-13-9-20-22-14(13)5-6-15(16)21-17(12)10-7-18-19-8-10/h2,5-6,9-11,13,21H,1,3-4,7-8,12,23-24H2,(H,25,27);3-4,7-11H,1-2,5-6H2,(H,22,24)(H,25,26);6-11,13,20H,1-5,12H2,(H,24,26);5-12H,1-4H2,(H,21,22,24);5-9H,1-4H2,(H,18,19)(H,20,22)/p+1/b9-5+,14-6+;;7-6+;;.

What are the key properties of 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine?

4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine has a molecular weight of 1648.04 g/mol, XLogP of 18.99, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,14-diaza-13-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol;(3Z,5E)-3-ethenyl-6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)hexa-3,5-diene-1,1-diamine;7-(1H-indazol-3-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;N-[4-[(E)-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethenyl]-3,4-dihydro-2H-pyrrol-3-yl]methanimine is sourced from PubChem (CID 161080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).