(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene

C50H52N2+2 — CID 170287894

IUPAC(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1/C(=C1\c3cc4c(cc3-c3cc(C(C)(C)C)cc[n+]31)-c1ccc3ccccc3c1C4(C)C)C2
InChIInChI=1S/C50H52N2/c1-47(2,3)32-18-16-31-24-44(51-22-20-33(48(4,5)6)26-42(51)37(31)25-32)46-40-29-41-38(28-39(40)43-27-34(49(7,8)9)21-23-52(43)46)36-19-17-30-14-12-13-15-35(30)45(36)50(41,10)11/h12-23,25-29H,24H2,1-11H3/q+2/b46-44+
InChIKeyBLIWWPQXURGWBS-AGWFHUCLSA-N
MW680.98 g/mol
LogP11.69
Rot. Bonds

About (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene

(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene (PubChem CID 170287894) has the molecular formula C50H52N2+2 and a molecular weight of 680.98 g/mol. Its IUPAC name is (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
PubChem CID170287894
Molecular FormulaC50H52N2+2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1/C(=C1\c3cc4c(cc3-c3cc(C(C)(C)C)cc[n+]31)-c1ccc3ccccc3c1C4(C)C)C2
InChIInChI=1S/C50H52N2/c1-47(2,3)32-18-16-31-24-44(51-22-20-33(48(4,5)6)26-42(51)37(31)25-32)46-40-29-41-38(28-39(40)43-27-34(49(7,8)9)21-23-52(43)46)36-19-17-30-14-12-13-15-35(30)45(36)50(41,10)11/h12-23,25-29H,24H2,1-11H3/q+2/b46-44+
InChIKeyBLIWWPQXURGWBS-AGWFHUCLSA-N
XLogP11.69
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,11-dimethylbenzo[a]fluoren-9-ol
CID 129259238
11,11-dimethyl-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
2-(3-tert-butyl-11,11-dimethylbenzo[a]fluoren-8-yl)pyridine
CID 168812331
3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane
CID 158656457
N-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360823
1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
16,16,30,30-tetramethyloctacyclo[15.15.0.02,15.05,14.07,12.019,31.020,29.021,26]dotriaconta-1(32),2(15),3,5,7,9,11,13,17,19(31),20(29),21,23,25,27-pentadecaene
CID 58261394
tris(9-tert-butyl-10-methylanthracene);11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;tetrakis(2,2-dimethylpropane);ethane;2-methylpropane;naphthalene;phenanthrene
CID 165097795
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12,12-dimethylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;3,9-dimethyltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene;2,7-dimethyl-4,5,9,10-tetrahydropyrene;ethane;2,5,5,7,10,10-hexamethylindeno[2,1-a]indene;2,6,6,8,12,12-hexamethylindeno[1,2-b]fluorene;14,14,30,30-tetramethyloctacyclo[15.15.0.03,15.04,13.07,12.019,31.020,29.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,20(29),21,23,25,27,31-pentadecaene
CID 159596249
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680

Frequently Asked Questions

What is the IUPAC name of (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The IUPAC name of (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene (CID 170287894) is (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1/C(=C1\c3cc4c(cc3-c3cc(C(C)(C)C)cc[n+]31)-c1ccc3ccccc3c1C4(C)C)C2.
What is the InChIKey of (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The InChIKey is BLIWWPQXURGWBS-AGWFHUCLSA-N. The full InChI is InChI=1S/C50H52N2/c1-47(2,3)32-18-16-31-24-44(51-22-20-33(48(4,5)6)26-42(51)37(31)25-32)46-40-29-41-38(28-39(40)43-27-34(49(7,8)9)21-23-52(43)46)36-19-17-30-14-12-13-15-35(30)45(36)50(41,10)11/h12-23,25-29H,24H2,1-11H3/q+2/b46-44+.
What are the key properties of (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
(16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene has a molecular weight of 680.98 g/mol, XLogP of 11.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-20-tert-butyl-16-(2,10-ditert-butyl-7H-benzo[a]quinolizin-5-ium-6-ylidene)-12,12-dimethyl-17-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 170287894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).