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

C55H33N5S — CID 138751996

IUPAC4-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
SMILESC=c1cccc/c1=C/c1c(C)c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C55H33N5S/c1-31-15-3-4-17-34(31)29-46-32(2)48-51-40(36-19-7-11-23-42(36)58(46)51)30-41-37-20-8-12-24-43(37)60(52(41)48)55-56-50-39-22-10-14-26-47(39)61-53(50)54(57-55)59-44-25-13-9-21-38(44)49-35-18-6-5-16-33(35)27-28-45(49)59/h3-30H,1H2,2H3/b34-29-
InChIKeyQTWJCHSVBBZVKF-BNIPGBBVSA-N
MW795.97 g/mol
LogP12.74
Rot. Bonds3

About 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

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 (PubChem CID 138751996) has the molecular formula C55H33N5S and a molecular weight of 795.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID138751996
Molecular FormulaC55H33N5S
Molecular Weight795.97 g/mol
Exact Mass795.25
IUPAC Name4-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
SMILESC=c1cccc/c1=C/c1c(C)c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C55H33N5S/c1-31-15-3-4-17-34(31)29-46-32(2)48-51-40(36-19-7-11-23-42(36)58(46)51)30-41-37-20-8-12-24-43(37)60(52(41)48)55-56-50-39-22-10-14-26-47(39)61-53(50)54(57-55)59-44-25-13-9-21-38(44)49-35-18-6-5-16-33(35)27-28-45(49)59/h3-30H,1H2,2H3/b34-29-
InChIKeyQTWJCHSVBBZVKF-BNIPGBBVSA-N
XLogP12.74
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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-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
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-(3,19-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[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]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
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-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
4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266224
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
2-benzo[c]carbazol-7-yl-4-(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]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(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;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 160630171
28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158581734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1cccc/c1=C/c1c(C)c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1.
What is the InChIKey of 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?
The InChIKey is QTWJCHSVBBZVKF-BNIPGBBVSA-N. The full InChI is InChI=1S/C55H33N5S/c1-31-15-3-4-17-34(31)29-46-32(2)48-51-40(36-19-7-11-23-42(36)58(46)51)30-41-37-20-8-12-24-43(37)60(52(41)48)55-56-50-39-22-10-14-26-47(39)61-53(50)54(57-55)59-44-25-13-9-21-38(44)49-35-18-6-5-16-33(35)27-28-45(49)59/h3-30H,1H2,2H3/b34-29-.
What are the key properties of 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?
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 has a molecular weight of 795.97 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138751996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).