8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene

C45H35N3 — CID 129311427

IUPAC8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene
SMILESC1=CC2=C(CC1)c1c(c3ccccc3n1-c1ccccc1)C1=C(CCC=C1)N2c1cccc(C2Nc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C45H35N3/c1-2-16-31(17-3-1)48-41-27-12-8-23-37(41)43-36-22-7-11-26-40(36)47(42-28-13-9-24-38(42)45(43)48)32-18-14-15-30(29-32)44-35-21-5-4-19-33(35)34-20-6-10-25-39(34)46-44/h1-8,10,12-23,25,27-29,44,46H,9,11,24,26H2
InChIKeyCHCAVHXUVJOMJZ-UHFFFAOYSA-N
MW617.80 g/mol
LogP11.45
Rot. Bonds3

About 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene

8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene (PubChem CID 129311427) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene.

Molecular Properties

Compound Name8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene
PubChem CID129311427
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene
SMILESC1=CC2=C(CC1)c1c(c3ccccc3n1-c1ccccc1)C1=C(CCC=C1)N2c1cccc(C2Nc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C45H35N3/c1-2-16-31(17-3-1)48-41-27-12-8-23-37(41)43-36-22-7-11-26-40(36)47(42-28-13-9-24-38(42)45(43)48)32-18-14-15-30(29-32)44-35-21-5-4-19-33(35)34-20-6-10-25-39(34)46-44/h1-8,10,12-23,25,27-29,44,46H,9,11,24,26H2
InChIKeyCHCAVHXUVJOMJZ-UHFFFAOYSA-N
XLogP11.45
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene with MolForge

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Related Compounds

8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene
CID 129301364
8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
CID 131995537
N-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-3-[2-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-phenylindol-2-amine
CID 170096216
8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 137213601
14,14-dimethyl-22-(3,4,5,6-tetrahydrophenanthridin-6-yl)-22-azapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,8,10,12,16,18,20-nonaene
CID 129306466
9-(3-cyclopentylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 168805817
2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine
CID 163863909
7-phenyl-5-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]indolo[2,3-b]carbazole
CID 163618341
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8,10,12,18-octaene
CID 130464664
11-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-8,8-diphenyl-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9(14),10,12,16,18,20-decaene
CID 129310566
22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 129305431
22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129310678

Frequently Asked Questions

What is the IUPAC name of 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene?
The IUPAC name of 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene (CID 129311427) is 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene.
What is the SMILES notation for 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene?
The canonical SMILES for 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene is C1=CC2=C(CC1)c1c(c3ccccc3n1-c1ccccc1)C1=C(CCC=C1)N2c1cccc(C2Nc3ccccc3-c3ccccc32)c1.
What is the InChIKey of 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene?
The InChIKey is CHCAVHXUVJOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-2-16-31(17-3-1)48-41-27-12-8-23-37(41)43-36-22-7-11-26-40(36)47(42-28-13-9-24-38(42)45(43)48)32-18-14-15-30(29-32)44-35-21-5-4-19-33(35)34-20-6-10-25-39(34)46-44/h1-8,10,12-23,25,27-29,44,46H,9,11,24,26H2.
What are the key properties of 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene?
8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene has a molecular weight of 617.80 g/mol, XLogP of 11.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(5,6-dihydrophenanthridin-6-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9(14),12,16,18,20-octaene is sourced from PubChem (CID 129311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).