4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol — IUPAC name, SMILES, InChIKey & properties

Name: 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol

4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol (PubChem CID 158143729) has the molecular formula C94H86N18O4 and a molecular weight of 1531.84 g/mol. Its IUPAC name is 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol.

Molecular Properties

Compound Name	4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol
PubChem CID	158143729
Molecular Formula	C94H86N18O4
Molecular Weight	1531.84 g/mol
Exact Mass	1530.71
IUPAC Name	4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol
SMILES	Nc1nc2ccc3[nH]c(-c4ccc(O)cc4)c4c(c3c2n1)CCCC4.Oc1ccc(-c2nc3ccn4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3cn[nH]c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3cn[nH]c3c3c2CCCC3)cc1.[H]/N=C(\N)Cc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChI	InChI=1S/C22H21N5.C20H18N4O.C20H17N3O.2C16H15N3O/c23-20(24)11-13-5-7-14(8-6-13)22-16-4-2-1-3-15(16)21-17-12-25-27-18(17)9-10-19(21)26-22;21-20-23-16-10-9-15-17(19(16)24-20)13-3-1-2-4-14(13)18(22-15)11-5-7-12(25)8-6-11;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;220-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)16-14(18-15)9-17-19-16/h5-10,12H,1-4,11H2,(H3,23,24)(H,25,27);5-10,22,25H,1-4H2,(H2,21,23);5-12,24H,1-4H2;25-9,20H,1-4H2,(H,17,19)
InChIKey	LSJDCTYBBGGBMP-UHFFFAOYSA-N
XLogP	18.63
TPSA	353.28 Å²
H-Bond Donors	11
H-Bond Acceptors	17
Rotatable Bonds	7
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.84
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol?

The IUPAC name of 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol (CID 158143729) is 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol.

What is the SMILES notation for 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol?

The canonical SMILES for 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol is Nc1nc2ccc3[nH]c(-c4ccc(O)cc4)c4c(c3c2n1)CCCC4.Oc1ccc(-c2nc3ccn4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3cn[nH]c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3cn[nH]c3c3c2CCCC3)cc1.[H]/N=C(\N)Cc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.

What is the InChIKey of 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol?

The InChIKey is LSJDCTYBBGGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5.C20H18N4O.C20H17N3O.2C16H15N3O/c23-20(24)11-13-5-7-14(8-6-13)22-16-4-2-1-3-15(16)21-17-12-25-27-18(17)9-10-19(21)26-22;21-20-23-16-10-9-15-17(19(16)24-20)13-3-1-2-4-14(13)18(22-15)11-5-7-12(25)8-6-11;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;2*20-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)16-14(18-15)9-17-19-16/h5-10,12H,1-4,11H2,(H3,23,24)(H,25,27);5-10,22,25H,1-4H2,(H2,21,23);5-12,24H,1-4H2;2*5-9,20H,1-4H2,(H,17,19).

What are the key properties of 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol?

Where does this data come from?

All data for 4-(2-amino-8,9,10,11-tetrahydro-6H-imidazo[4,5-a]phenanthridin-7-yl)phenol;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanimidamide;bis(4-(6,7,8,9-tetrahydro-1H-pyrazolo[4,5-c]isoquinolin-5-yl)phenol);4-(9,13,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,14,16-hexaen-8-yl)phenol is sourced from PubChem (CID 158143729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).