8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H40N4S — CID 118443229

IUPAC8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3N(c3ccc4sc5ccc(N6c7ccccc7N7c8ccccc8C(C)(C)c8cccc6c87)cc5c4c3)c3cccc1c32
InChIInChI=1S/C54H40N4S/c1-53(2)37-15-5-7-19-41(37)57-45-23-11-9-21-43(45)55(47-25-13-17-39(53)51(47)57)33-27-29-49-35(31-33)36-32-34(28-30-50(36)59-49)56-44-22-10-12-24-46(44)58-42-20-8-6-16-38(42)54(3,4)40-18-14-26-48(56)52(40)58/h5-32H,1-4H3
InChIKeyCCUSABOONPVTJO-UHFFFAOYSA-N
MW777.01 g/mol
LogP15.84
Rot. Bonds2

About 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 118443229) has the molecular formula C54H40N4S and a molecular weight of 777.01 g/mol. Its IUPAC name is 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID118443229
Molecular FormulaC54H40N4S
Molecular Weight777.01 g/mol
Exact Mass776.30
IUPAC Name8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3N(c3ccc4sc5ccc(N6c7ccccc7N7c8ccccc8C(C)(C)c8cccc6c87)cc5c4c3)c3cccc1c32
InChIInChI=1S/C54H40N4S/c1-53(2)37-15-5-7-19-41(37)57-45-23-11-9-21-43(45)55(47-25-13-17-39(53)51(47)57)33-27-29-49-35(31-33)36-32-34(28-30-50(36)59-49)56-44-22-10-12-24-46(44)58-42-20-8-6-16-38(42)54(3,4)40-18-14-26-48(56)52(40)58/h5-32H,1-4H3
InChIKeyCCUSABOONPVTJO-UHFFFAOYSA-N
XLogP15.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 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

14,14-dimethyl-8-phenyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443210
8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 141487982
dibenzothiophen-2-yl-[4-(9,9-dimethylacridin-10-yl)phenyl]methanone
CID 147737150
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
5,5,22,22,29,29-hexamethyl-16,35-diphenyl-1,9,16,35-tetrazaundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2(28),3,6,8(23),10,12,14,17,19,21(43),24,26,30(42),31,33,36,38,40-octadecaene
CID 58489868
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 71003882
14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459724
10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine
CID 146213013
5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine
CID 154600433

Frequently Asked Questions

What is the IUPAC name of 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 118443229) is 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccccc3N(c3ccc4sc5ccc(N6c7ccccc7N7c8ccccc8C(C)(C)c8cccc6c87)cc5c4c3)c3cccc1c32.
What is the InChIKey of 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is CCUSABOONPVTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4S/c1-53(2)37-15-5-7-19-41(37)57-45-23-11-9-21-43(45)55(47-25-13-17-39(53)51(47)57)33-27-29-49-35(31-33)36-32-34(28-30-50(36)59-49)56-44-22-10-12-24-46(44)58-42-20-8-6-16-38(42)54(3,4)40-18-14-26-48(56)52(40)58/h5-32H,1-4H3.
What are the key properties of 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 777.01 g/mol, XLogP of 15.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 118443229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).