6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline

C45H30N2 — CID 122607463

IUPAC6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5ncccc5c4)n3)cc3ccc4cc(-c5cc6ccccc6c6ccccc56)cc1c4c23
InChIInChI=1S/C45H30N2/c1-45(2)38-25-32(37-24-27-9-3-4-11-34(27)35-12-5-6-13-36(35)37)22-30-16-17-31-23-33(26-39(45)44(31)43(30)38)42-15-7-14-41(47-42)29-18-19-40-28(21-29)10-8-20-46-40/h3-26H,1-2H3
InChIKeyNHBUPAGCDGKHSE-UHFFFAOYSA-N
MW598.75 g/mol
LogP11.88
Rot. Bonds3

About 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline

6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline (PubChem CID 122607463) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline.

Molecular Properties

Compound Name6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline
PubChem CID122607463
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5ncccc5c4)n3)cc3ccc4cc(-c5cc6ccccc6c6ccccc56)cc1c4c23
InChIInChI=1S/C45H30N2/c1-45(2)38-25-32(37-24-27-9-3-4-11-34(27)35-12-5-6-13-36(35)37)22-30-16-17-31-23-33(26-39(45)44(31)43(30)38)42-15-7-14-41(47-42)29-18-19-40-28(21-29)10-8-20-46-40/h3-26H,1-2H3
InChIKeyNHBUPAGCDGKHSE-UHFFFAOYSA-N
XLogP11.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline with MolForge

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Related Compounds

8,8-dimethyl-4,12-di(quinolin-6-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58516892
4-(6-phenanthren-9-ylnaphthalen-2-yl)-2,6-dipyridin-2-ylpyridine
CID 166685120
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline
CID 176795212
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline
CID 88558005
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125
9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole
CID 153302153
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
CID 58569461
4-quinolin-6-yl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319139

Frequently Asked Questions

What is the IUPAC name of 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline?
The IUPAC name of 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline (CID 122607463) is 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline.
What is the SMILES notation for 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline?
The canonical SMILES for 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline is CC1(C)c2cc(-c3cccc(-c4ccc5ncccc5c4)n3)cc3ccc4cc(-c5cc6ccccc6c6ccccc56)cc1c4c23.
What is the InChIKey of 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline?
The InChIKey is NHBUPAGCDGKHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-45(2)38-25-32(37-24-27-9-3-4-11-34(27)35-12-5-6-13-36(35)37)22-30-16-17-31-23-33(26-39(45)44(31)43(30)38)42-15-7-14-41(47-42)29-18-19-40-28(21-29)10-8-20-46-40/h3-26H,1-2H3.
What are the key properties of 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline?
6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline has a molecular weight of 598.75 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(15,15-dimethyl-10-phenanthren-9-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2-pyridinyl]quinoline is sourced from PubChem (CID 122607463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).