21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene

C57H37N3 — CID 146231160

IUPAC21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
SMILESC1=Cc2c(c(-c3ccc(-c4ccc5c(c4)-c4ccccc4C4C=C(c6ccnc7c6ccc6cccnc67)C=CC54)cc3)nc3c4ccccc4c4ccccc4c23)CC1
InChIInChI=1S/C57H37N3/c1-2-14-43-42(13-1)51-32-37(24-26-44(51)45-27-25-38(33-52(43)45)39-29-31-59-57-50(39)28-23-35-10-9-30-58-55(35)57)34-19-21-36(22-20-34)54-49-18-8-6-16-47(49)53-46-15-5-3-11-40(46)41-12-4-7-17-48(41)56(53)60-54/h1-7,9-17,19-33,45,52H,8,18H2
InChIKeyMJFHVDUAQDWKQV-UHFFFAOYSA-N
MW763.94 g/mol
LogP14.43
Rot. Bonds3

About 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene

21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene (PubChem CID 146231160) has the molecular formula C57H37N3 and a molecular weight of 763.94 g/mol. Its IUPAC name is 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene.

Molecular Properties

Compound Name21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
PubChem CID146231160
Molecular FormulaC57H37N3
Molecular Weight763.94 g/mol
Exact Mass763.30
IUPAC Name21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
SMILESC1=Cc2c(c(-c3ccc(-c4ccc5c(c4)-c4ccccc4C4C=C(c6ccnc7c6ccc6cccnc67)C=CC54)cc3)nc3c4ccccc4c4ccccc4c23)CC1
InChIInChI=1S/C57H37N3/c1-2-14-43-42(13-1)51-32-37(24-26-44(51)45-27-25-38(33-52(43)45)39-29-31-59-57-50(39)28-23-35-10-9-30-58-55(35)57)34-19-21-36(22-20-34)54-49-18-8-6-16-47(49)53-46-15-5-3-11-40(46)41-12-4-7-17-48(41)56(53)60-54/h1-7,9-17,19-33,45,52H,8,18H2
InChIKeyMJFHVDUAQDWKQV-UHFFFAOYSA-N
XLogP14.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene with MolForge

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Related Compounds

21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene
CID 146231246
2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
CID 89139437
21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146408591
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
21-[4-[7-(10-methylbenzo[h]quinolin-7-yl)triphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146230905
7-[3-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 153156483
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
8-[11-(3,10-dipyridin-2-yltriphenylen-1-yl)-7-quinolin-8-yltriphenylen-2-yl]-4-(7-pyridin-2-yltriphenylen-2-yl)quinoline
CID 137458976
2-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]-4b,8a-dihydrotriphenylen-2-yl]phenol
CID 167648055
10-triphenylen-2-yl-11H-indeno[1,2-h]quinoline
CID 58489367
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
CID 137307548

Frequently Asked Questions

What is the IUPAC name of 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene?
The IUPAC name of 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene (CID 146231160) is 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene.
What is the SMILES notation for 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene?
The canonical SMILES for 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene is C1=Cc2c(c(-c3ccc(-c4ccc5c(c4)-c4ccccc4C4C=C(c6ccnc7c6ccc6cccnc67)C=CC54)cc3)nc3c4ccccc4c4ccccc4c23)CC1.
What is the InChIKey of 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene?
The InChIKey is MJFHVDUAQDWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3/c1-2-14-43-42(13-1)51-32-37(24-26-44(51)45-27-25-38(33-52(43)45)39-29-31-59-57-50(39)28-23-35-10-9-30-58-55(35)57)34-19-21-36(22-20-34)54-49-18-8-6-16-47(49)53-46-15-5-3-11-40(46)41-12-4-7-17-48(41)56(53)60-54/h1-7,9-17,19-33,45,52H,8,18H2.
What are the key properties of 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene?
21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene has a molecular weight of 763.94 g/mol, XLogP of 14.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene is sourced from PubChem (CID 146231160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).