4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C50H27N5S — CID 130259201

IUPAC4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3c4c(cc5c6ccccc6n(c21)c53)c1ccccc1n4-c1nc(-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-35-43-46-36(32-17-5-10-22-40(32)54(46)45(29)35)27-37-33-18-6-11-23-41(33)55(47(37)43)50-51-44-34-19-7-12-24-42(34)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H
InChIKeyHBLXZMCNWQPOEQ-UHFFFAOYSA-N
MW729.87 g/mol
LogP13.34
Rot. Bonds2

About 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130259201) has the molecular formula C50H27N5S and a molecular weight of 729.87 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130259201
Molecular FormulaC50H27N5S
Molecular Weight729.87 g/mol
Exact Mass729.20
IUPAC Name4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3c4c(cc5c6ccccc6n(c21)c53)c1ccccc1n4-c1nc(-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-35-43-46-36(32-17-5-10-22-40(32)54(46)45(29)35)27-37-33-18-6-11-23-41(33)55(47(37)43)50-51-44-34-19-7-12-24-42(34)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H
InChIKeyHBLXZMCNWQPOEQ-UHFFFAOYSA-N
XLogP13.34
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258230
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
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596
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
2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159196596
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
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
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;4-carbazol-9-yl-2-(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]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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 157103090
2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130260242
4-benzo[c]carbazol-7-yl-2-[21-methyl-20-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3,19-diazahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1(22),2(10),4,6,8,11,13,15,17,20-decaen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138751996
3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259668
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130259201) is 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c3c4c(cc5c6ccccc6n(c21)c53)c1ccccc1n4-c1nc(-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1.
What is the InChIKey of 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HBLXZMCNWQPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-35-43-46-36(32-17-5-10-22-40(32)54(46)45(29)35)27-37-33-18-6-11-23-41(33)55(47(37)43)50-51-44-34-19-7-12-24-42(34)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H.
What are the key properties of 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 729.87 g/mol, XLogP of 13.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130259201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).