4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C41H22N6S2 — CID 155082160

IUPAC4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4n4c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5nc34)cccc12
InChIInChI=1S/C41H22N6S2/c1-4-14-28-23(10-1)25-20-21-31-36(37(25)47(28)40-39-35(42-22-43-40)27-12-3-8-19-34(27)49-39)44-41-45(31)29-15-5-6-16-30(29)46(41)32-17-9-13-26-24-11-2-7-18-33(24)48-38(26)32/h1-22H
InChIKeyWIDJDCRSOLRAOV-UHFFFAOYSA-N
MW662.80 g/mol
LogP11.05
Rot. Bonds2

About 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155082160) has the molecular formula C41H22N6S2 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155082160
Molecular FormulaC41H22N6S2
Molecular Weight662.80 g/mol
Exact Mass662.13
IUPAC Name4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4n4c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5nc34)cccc12
InChIInChI=1S/C41H22N6S2/c1-4-14-28-23(10-1)25-20-21-31-36(37(25)47(28)40-39-35(42-22-43-40)27-12-3-8-19-34(27)49-39)44-41-45(31)29-15-5-6-16-30(29)46(41)32-17-9-13-26-24-11-2-7-18-33(24)48-38(26)32/h1-22H
InChIKeyWIDJDCRSOLRAOV-UHFFFAOYSA-N
XLogP11.05
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155102769
7-carbazol-9-yl-9,20-dithia-4,6-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138640669
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
1-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]-[1]benzothiolo[2,3-c]pyridine;1-[1-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine;1-[1-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine;1-(4-carbazol-9-ylbenzimidazolo[1,2-a]benzimidazol-5-yl)-[1]benzothiolo[2,3-c]pyridine;1-(1-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 159128386
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479590
3,21-bis(3-methylphenyl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 156574320
4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122598874
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122524240
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
CID 118331174
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 138639543

Frequently Asked Questions

What is the IUPAC name of 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155082160) is 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)sc1c(-n3c4ccccc4n4c5ccc6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6c5nc34)cccc12.
What is the InChIKey of 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WIDJDCRSOLRAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6S2/c1-4-14-28-23(10-1)25-20-21-31-36(37(25)47(28)40-39-35(42-22-43-40)27-12-3-8-19-34(27)49-39)44-41-45(31)29-15-5-6-16-30(29)46(41)32-17-9-13-26-24-11-2-7-18-33(24)48-38(26)32/h1-22H.
What are the key properties of 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 662.80 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155082160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).