18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C40H22N4S2 — CID 138639896

IUPAC18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccc5sc6ccccc6c5c4)c4sc5cncnc5c4c32)cc1
InChIInChI=1S/C40H22N4S2/c1-2-10-23(11-3-1)43-29-15-7-4-13-26(29)34-38-35(40-36(39(34)43)37-33(46-40)21-41-22-42-37)27-14-5-8-16-30(27)44(38)24-18-19-32-28(20-24)25-12-6-9-17-31(25)45-32/h1-22H
InChIKeyGRYKHOVWIUNMQN-UHFFFAOYSA-N
MW622.78 g/mol
LogP11.41
Rot. Bonds2

About 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 138639896) has the molecular formula C40H22N4S2 and a molecular weight of 622.78 g/mol. Its IUPAC name is 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID138639896
Molecular FormulaC40H22N4S2
Molecular Weight622.78 g/mol
Exact Mass622.13
IUPAC Name18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccc5sc6ccccc6c5c4)c4sc5cncnc5c4c32)cc1
InChIInChI=1S/C40H22N4S2/c1-2-10-23(11-3-1)43-29-15-7-4-13-26(29)34-38-35(40-36(39(34)43)37-33(46-40)21-41-22-42-37)27-14-5-8-16-30(27)44(38)24-18-19-32-28(20-24)25-12-6-9-17-31(25)45-32/h1-22H
InChIKeyGRYKHOVWIUNMQN-UHFFFAOYSA-N
XLogP11.41
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene 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

18-dibenzothiophen-2-yl-9,27-dithia-4,6,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138640068
18-phenyl-27-triphenylen-2-yl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138639490
9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640039
21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640639
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639609
27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159548630
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-thia-9,18,24,26-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640746
27-(3,5-diphenylphenyl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylphenyl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 158968438
20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640080
21-triphenylen-2-yl-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640278
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634998

Frequently Asked Questions

What is the IUPAC name of 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 138639896) is 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccc5sc6ccccc6c5c4)c4sc5cncnc5c4c32)cc1.
What is the InChIKey of 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is GRYKHOVWIUNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S2/c1-2-10-23(11-3-1)43-29-15-7-4-13-26(29)34-38-35(40-36(39(34)43)37-33(46-40)21-41-22-42-37)27-14-5-8-16-30(27)44(38)24-18-19-32-28(20-24)25-12-6-9-17-31(25)45-32/h1-22H.
What are the key properties of 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 622.78 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 138639896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).