15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C49H48N2S+2 — CID 91274788

IUPAC15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESCCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(c1cc3ccc4c5ccccc5sc4c3c3cc(C)cc[n+]13)c1ccccc1-2
InChIInChI=1S/C49H48N2S/c1-6-9-17-33(5)40-30-42-36-20-13-14-22-38(36)47(49(7-2,8-3)51(42)31-41(40)34-18-11-10-12-19-34)44-29-35-24-25-39-37-21-15-16-23-45(37)52-48(39)46(35)43-28-32(4)26-27-50(43)44/h10-16,18-31,33,47H,6-9,17H2,1-5H3/q+2
InChIKeyFAPLJQQMSPRYSA-UHFFFAOYSA-N
MW697.00 g/mol
LogP12.83
Rot. Bonds8

About 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 91274788) has the molecular formula C49H48N2S+2 and a molecular weight of 697.00 g/mol. Its IUPAC name is 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
PubChem CID91274788
Molecular FormulaC49H48N2S+2
Molecular Weight697.00 g/mol
Exact Mass696.35
IUPAC Name15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESCCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(c1cc3ccc4c5ccccc5sc4c3c3cc(C)cc[n+]13)c1ccccc1-2
InChIInChI=1S/C49H48N2S/c1-6-9-17-33(5)40-30-42-36-20-13-14-22-38(36)47(49(7-2,8-3)51(42)31-41(40)34-18-11-10-12-19-34)44-29-35-24-25-39-37-21-15-16-23-45(37)52-48(39)46(35)43-28-32(4)26-27-50(43)44/h10-16,18-31,33,47H,6-9,17H2,1-5H3/q+2
InChIKeyFAPLJQQMSPRYSA-UHFFFAOYSA-N
XLogP12.83
TPSA7.98 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.00
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene with MolForge

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Related Compounds

21-(7,7-diethyl-2-hexan-2-yl-3-phenyl-6H-benzo[a]quinolizin-5-ium-6-yl)-16-methyl-10-(2-methylpropyl)-10-aza-19-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaene
CID 91209519
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-7-phenylfluoren-2-amine
CID 67964472
1-[(2S)-hexan-2-yl]dibenzothiophene
CID 122642723
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58461928
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729

Frequently Asked Questions

What is the IUPAC name of 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 91274788) is 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is CCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(c1cc3ccc4c5ccccc5sc4c3c3cc(C)cc[n+]13)c1ccccc1-2.
What is the InChIKey of 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The InChIKey is FAPLJQQMSPRYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N2S/c1-6-9-17-33(5)40-30-42-36-20-13-14-22-38(36)47(49(7-2,8-3)51(42)31-41(40)34-18-11-10-12-19-34)44-29-35-24-25-39-37-21-15-16-23-45(37)52-48(39)46(35)43-28-32(4)26-27-50(43)44/h10-16,18-31,33,47H,6-9,17H2,1-5H3/q+2.
What are the key properties of 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene has a molecular weight of 697.00 g/mol, XLogP of 12.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(6,6-diethyl-2-hexan-2-yl-3-phenyl-7H-benzo[a]quinolizin-5-ium-7-yl)-19-methyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 91274788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).