4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine

C44H26N4S — CID 137305349

IUPAC4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C2N=C(n3c4ccc5ccccc5c4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)c3c(sc4ccccc34)N2)cc1
InChIInChI=1S/C44H26N4S/c1-2-13-26(14-3-1)42-45-43(39-30-18-8-11-21-36(30)49-44(39)46-42)48-34-23-22-25-12-4-5-15-27(25)37(34)40-35(48)24-31-28-16-6-9-19-32(28)47-33-20-10-7-17-29(33)38(40)41(31)47/h1-24,42,46H
InChIKeyWKEDQCMCDZRSOD-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.73
Rot. Bonds1

About 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine

4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 137305349) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID137305349
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C2N=C(n3c4ccc5ccccc5c4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)c3c(sc4ccccc34)N2)cc1
InChIInChI=1S/C44H26N4S/c1-2-13-26(14-3-1)42-45-43(39-30-18-8-11-21-36(30)49-44(39)46-42)48-34-23-22-25-12-4-5-15-27(25)37(34)40-35(48)24-31-28-16-6-9-19-32(28)47-33-20-10-7-17-29(33)38(40)41(31)47/h1-24,42,46H
InChIKeyWKEDQCMCDZRSOD-UHFFFAOYSA-N
XLogP11.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130258624
3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile
CID 130266193
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 161201220
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156440
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138752451
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259445
13-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259796
4-[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinazolin-4-yl]benzonitrile
CID 130260550
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258335
4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130260074
8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]-4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266003

Frequently Asked Questions

What is the IUPAC name of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine (CID 137305349) is 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(C2N=C(n3c4ccc5ccccc5c4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)c3c(sc4ccccc34)N2)cc1.
What is the InChIKey of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WKEDQCMCDZRSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-13-26(14-3-1)42-45-43(39-30-18-8-11-21-36(30)49-44(39)46-42)48-34-23-22-25-12-4-5-15-27(25)37(34)40-35(48)24-31-28-16-6-9-19-32(28)47-33-20-10-7-17-29(33)38(40)41(31)47/h1-24,42,46H.
What are the key properties of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 642.79 g/mol, XLogP of 11.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 137305349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).