2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline

C66H46N2 — CID 58569959

IUPAC2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7c(C)cc(C)cc7C)ccc6c6cc(-c7ccc8ccccc8n7)cc4c65)c4cc(-c5ccc6ccccc6n5)cc3c42)c(C)c1
InChIInChI=1S/C66H46N2/c1-35-23-37(3)63(38(4)24-35)43-15-19-47-49(27-43)57-33-51-52(55-31-45(29-53(47)65(55)57)61-21-17-41-11-7-9-13-59(41)67-61)34-58-50-28-44(64-39(5)25-36(2)26-40(64)6)16-20-48(50)54-30-46(32-56(51)66(54)58)62-22-18-42-12-8-10-14-60(42)68-62/h7-34H,1-6H3
InChIKeyOGJNEWXXXHLXSK-UHFFFAOYSA-N
MW867.11 g/mol
LogP18.25
Rot. Bonds4

About 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline

2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline (PubChem CID 58569959) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline.

Molecular Properties

Compound Name2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline
PubChem CID58569959
Molecular FormulaC66H46N2
Molecular Weight867.11 g/mol
Exact Mass866.37
IUPAC Name2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7c(C)cc(C)cc7C)ccc6c6cc(-c7ccc8ccccc8n7)cc4c65)c4cc(-c5ccc6ccccc6n5)cc3c42)c(C)c1
InChIInChI=1S/C66H46N2/c1-35-23-37(3)63(38(4)24-35)43-15-19-47-49(27-43)57-33-51-52(55-31-45(29-53(47)65(55)57)61-21-17-41-11-7-9-13-59(41)67-61)34-58-50-28-44(64-39(5)25-36(2)26-40(64)6)16-20-48(50)54-30-46(32-56(51)66(54)58)62-22-18-42-12-8-10-14-60(42)68-62/h7-34H,1-6H3
InChIKeyOGJNEWXXXHLXSK-UHFFFAOYSA-N
XLogP18.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline with MolForge

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Related Compounds

8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401990
2-[22-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-8-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
CID 58454340
8,31-bis(2,3-dimethylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58402036
2-[4-(7-naphthalen-2-yltriphenylen-2-yl)naphthalen-1-yl]quinoline
CID 129255162
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline
CID 168797174
21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123776168
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980
2-(3,5-dimethylphenyl)-7-phenylquinoline
CID 58162359
2-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-quinolin-2-ylphenyl)phenyl]phenyl]quinoline
CID 58382612
11-(3-quinolin-2-ylphenyl)phenanthro[9,10-c]pyridine
CID 59575326

Frequently Asked Questions

What is the IUPAC name of 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline?
The IUPAC name of 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline (CID 58569959) is 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline.
What is the SMILES notation for 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline?
The canonical SMILES for 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline is Cc1cc(C)c(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7c(C)cc(C)cc7C)ccc6c6cc(-c7ccc8ccccc8n7)cc4c65)c4cc(-c5ccc6ccccc6n5)cc3c42)c(C)c1.
What is the InChIKey of 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline?
The InChIKey is OGJNEWXXXHLXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-35-23-37(3)63(38(4)24-35)43-15-19-47-49(27-43)57-33-51-52(55-31-45(29-53(47)65(55)57)61-21-17-41-11-7-9-13-59(41)67-61)34-58-50-28-44(64-39(5)25-36(2)26-40(64)6)16-20-48(50)54-30-46(32-56(51)66(54)58)62-22-18-42-12-8-10-14-60(42)68-62/h7-34H,1-6H3.
What are the key properties of 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline?
2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline has a molecular weight of 867.11 g/mol, XLogP of 18.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline is sourced from PubChem (CID 58569959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).