3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline

C53H31N5 — CID 118405053

IUPAC3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc4c(c3)c3cc(-c5cnc6c(ccc7cccnc76)c5)ccc3n4Cc3ccc4ccc5cccc6ccc3c4c56)cnc12
InChIInChI=1S/C53H31N5/c1-4-31-8-9-33-10-15-40(43-19-16-32(5-1)48(31)49(33)43)30-58-46-20-17-36(41-24-38-13-11-34-6-2-22-54-50(34)52(38)56-28-41)26-44(46)45-27-37(18-21-47(45)58)42-25-39-14-12-35-7-3-23-55-51(35)53(39)57-29-42/h1-29H,30H2
InChIKeyPVTPULNZYDWFBA-UHFFFAOYSA-N
MW737.87 g/mol
LogP13.27
Rot. Bonds4

About 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline

3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline (PubChem CID 118405053) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline
PubChem CID118405053
Molecular FormulaC53H31N5
Molecular Weight737.87 g/mol
Exact Mass737.26
IUPAC Name3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc4c(c3)c3cc(-c5cnc6c(ccc7cccnc76)c5)ccc3n4Cc3ccc4ccc5cccc6ccc3c4c56)cnc12
InChIInChI=1S/C53H31N5/c1-4-31-8-9-33-10-15-40(43-19-16-32(5-1)48(31)49(33)43)30-58-46-20-17-36(41-24-38-13-11-34-6-2-22-54-50(34)52(38)56-28-41)26-44(46)45-27-37(18-21-47(45)58)42-25-39-14-12-35-7-3-23-55-51(35)53(39)57-29-42/h1-29H,30H2
InChIKeyPVTPULNZYDWFBA-UHFFFAOYSA-N
XLogP13.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.87
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
10-[3-(9-benzo[h]quinolin-10-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinoline
CID 118003229
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
9-[4-(1,10-phenanthrolin-3-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354202
1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
CID 58142260
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
2-[2-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrido[1,2-b]indazol-7-yl]-1,10-phenanthroline
CID 142370835
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
2-[6-(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)-3-pyridinyl]-1,10-phenanthroline
CID 167410703

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline?
The IUPAC name of 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline (CID 118405053) is 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1cc(-c3ccc4c(c3)c3cc(-c5cnc6c(ccc7cccnc76)c5)ccc3n4Cc3ccc4ccc5cccc6ccc3c4c56)cnc12.
What is the InChIKey of 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline?
The InChIKey is PVTPULNZYDWFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c1-4-31-8-9-33-10-15-40(43-19-16-32(5-1)48(31)49(33)43)30-58-46-20-17-36(41-24-38-13-11-34-6-2-22-54-50(34)52(38)56-28-41)26-44(46)45-27-37(18-21-47(45)58)42-25-39-14-12-35-7-3-23-55-51(35)53(39)57-29-42/h1-29H,30H2.
What are the key properties of 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline?
3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline has a molecular weight of 737.87 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,10-phenanthrolin-3-yl)-9-(pyren-1-ylmethyl)carbazol-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 118405053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).