1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole

C46H29N3 — CID 58142260

IUPAC1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
SMILESCc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1ccc1c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3ccc12
InChIInChI=1S/C46H29N3/c1-26-27(2)49(41-22-16-30-12-11-28-6-3-7-29-15-17-40(41)43(30)42(28)29)46-34(26)18-19-38-36-10-4-9-35(37(36)20-21-39(38)46)33-24-32-14-13-31-8-5-23-47-44(31)45(32)48-25-33/h3-25H,1-2H3
InChIKeyULGBUPNWXSSDOD-UHFFFAOYSA-N
MW623.76 g/mol
LogP12.21
Rot. Bonds2

About 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole

1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole (PubChem CID 58142260) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole.

Molecular Properties

Compound Name1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
PubChem CID58142260
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
SMILESCc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1ccc1c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3ccc12
InChIInChI=1S/C46H29N3/c1-26-27(2)49(41-22-16-30-12-11-28-6-3-7-29-15-17-40(41)43(30)42(28)29)46-34(26)18-19-38-36-10-4-9-35(37(36)20-21-39(38)46)33-24-32-14-13-31-8-5-23-47-44(31)45(32)48-25-33/h3-25H,1-2H3
InChIKeyULGBUPNWXSSDOD-UHFFFAOYSA-N
XLogP12.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161557
3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
CID 58454020
3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline
CID 118405053
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 145221321
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3-[6-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-3-pyridinyl]-1,10-phenanthroline
CID 167411895
3-(5-methyl-1H-pyrazol-4-yl)-1,10-phenanthroline
CID 155445897
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
CID 167411295
6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline
CID 134509014
1-phenylpyreno[1,2-b]pyridine
CID 89296855

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole?
The IUPAC name of 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole (CID 58142260) is 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole.
What is the SMILES notation for 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole?
The canonical SMILES for 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole is Cc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1ccc1c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3ccc12.
What is the InChIKey of 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole?
The InChIKey is ULGBUPNWXSSDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-26-27(2)49(41-22-16-30-12-11-28-6-3-7-29-15-17-40(41)43(30)42(28)29)46-34(26)18-19-38-36-10-4-9-35(37(36)20-21-39(38)46)33-24-32-14-13-31-8-5-23-47-44(31)45(32)48-25-33/h3-25H,1-2H3.
What are the key properties of 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole?
1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole has a molecular weight of 623.76 g/mol, XLogP of 12.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole is sourced from PubChem (CID 58142260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).