3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane

C57H34N2 — CID 160608354

IUPAC3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane
SMILESC.c1ccc2ncc(-c3c4c(cc5c3ccc3c6cc7c(c(-c8cncc9ccccc89)c6ccc53)-c3cccc5cccc-7c35)-c3cccc5cccc-4c35)cc2c1
InChIInChI=1S/C56H30N2.CH4/c1-3-15-36-34(10-1)28-57-30-49(36)54-42-24-22-37-38(46(42)27-48-40-17-6-12-32-14-8-19-44(52(32)40)56(48)54)21-23-41-45(37)26-47-39-16-5-11-31-13-7-18-43(51(31)39)55(47)53(41)35-25-33-9-2-4-20-50(33)58-29-35;/h1-30H;1H4
InChIKeyRFEGQCLGGQPLQK-UHFFFAOYSA-N
MW746.91 g/mol
LogP15.81
Rot. Bonds2

About 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane

3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane (PubChem CID 160608354) has the molecular formula C57H34N2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane.

Molecular Properties

Compound Name3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane
PubChem CID160608354
Molecular FormulaC57H34N2
Molecular Weight746.91 g/mol
Exact Mass746.27
IUPAC Name3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane
SMILESC.c1ccc2ncc(-c3c4c(cc5c3ccc3c6cc7c(c(-c8cncc9ccccc89)c6ccc53)-c3cccc5cccc-7c35)-c3cccc5cccc-4c35)cc2c1
InChIInChI=1S/C56H30N2.CH4/c1-3-15-36-34(10-1)28-57-30-49(36)54-42-24-22-37-38(46(42)27-48-40-17-6-12-32-14-8-19-44(52(32)40)56(48)54)21-23-41-45(37)26-47-39-16-5-11-31-13-7-18-43(51(31)39)55(47)53(41)35-25-33-9-2-4-20-50(33)58-29-35;/h1-30H;1H4
InChIKeyRFEGQCLGGQPLQK-UHFFFAOYSA-N
XLogP15.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane with MolForge

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Related Compounds

3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
CID 161272917
4-(27-dibenzoselenophen-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)dibenzoselenophene
CID 156681718
3-anthracen-9-ylquinoline
CID 170654314
3,10-diphenyl-19-azaheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58309487
4-phenylisoquinoline;quinoline-3-carbonitrile
CID 174493655
5-[6-(1,10-phenanthrolin-5-yl)pyren-1-yl]-1,10-phenanthroline;3-(6-pyridin-2-ylpyren-1-yl)quinoline;4-(6-quinolin-8-ylpyren-1-yl)isoquinoline;3-(6-quinolin-3-ylpyren-1-yl)quinoline
CID 159404052
3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322558
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
CID 175811035

Frequently Asked Questions

What is the IUPAC name of 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane?
The IUPAC name of 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane (CID 160608354) is 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane.
What is the SMILES notation for 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane?
The canonical SMILES for 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane is C.c1ccc2ncc(-c3c4c(cc5c3ccc3c6cc7c(c(-c8cncc9ccccc89)c6ccc53)-c3cccc5cccc-7c35)-c3cccc5cccc-4c35)cc2c1.
What is the InChIKey of 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane?
The InChIKey is RFEGQCLGGQPLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N2.CH4/c1-3-15-36-34(10-1)28-57-30-49(36)54-42-24-22-37-38(46(42)27-48-40-17-6-12-32-14-8-19-44(52(32)40)56(48)54)21-23-41-45(37)26-47-39-16-5-11-31-13-7-18-43(51(31)39)55(47)53(41)35-25-33-9-2-4-20-50(33)58-29-35;/h1-30H;1H4.
What are the key properties of 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane?
3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane has a molecular weight of 746.91 g/mol, XLogP of 15.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(27-isoquinolin-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)quinoline;methane is sourced from PubChem (CID 160608354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).