2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C59H36N4S — CID 134437106

IUPAC2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)cc2-c2c1ccc1c2ccc2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C59H36N4S/c1-59(2)45-27-23-34(32-44(45)52-38-26-30-50-53(39(38)25-28-46(52)59)42-19-12-18-40-36-15-6-9-20-47(36)62(50)56(40)42)35-24-29-49-43(31-35)37-16-7-10-21-48(37)63(49)58-60-55(33-13-4-3-5-14-33)54-41-17-8-11-22-51(41)64-57(54)61-58/h3-32H,1-2H3
InChIKeyNUAAPYUDMQOBHI-UHFFFAOYSA-N
MW833.03 g/mol
LogP15.89
Rot. Bonds3

About 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 134437106) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID134437106
Molecular FormulaC59H36N4S
Molecular Weight833.03 g/mol
Exact Mass832.27
IUPAC Name2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)cc2-c2c1ccc1c2ccc2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C59H36N4S/c1-59(2)45-27-23-34(32-44(45)52-38-26-30-50-53(39(38)25-28-46(52)59)42-19-12-18-40-36-15-6-9-20-47(36)62(50)56(40)42)35-24-29-49-43(31-35)37-16-7-10-21-48(37)63(49)58-60-55(33-13-4-3-5-14-33)54-41-17-8-11-22-51(41)64-57(54)61-58/h3-32H,1-2H3
InChIKeyNUAAPYUDMQOBHI-UHFFFAOYSA-N
XLogP15.89
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
2-(19-phenyl-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(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 170381350
4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 163582210
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271223
10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271782
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271256
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-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(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271840

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 134437106) is 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)c4c(n3)sc3ccccc34)cc2-c2c1ccc1c2ccc2c1c1cccc3c4ccccc4n2c31.
What is the InChIKey of 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is NUAAPYUDMQOBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-59(2)45-27-23-34(32-44(45)52-38-26-30-50-53(39(38)25-28-46(52)59)42-19-12-18-40-36-15-6-9-20-47(36)62(50)56(40)42)35-24-29-49-43(31-35)37-16-7-10-21-48(37)63(49)58-60-55(33-13-4-3-5-14-33)54-41-17-8-11-22-51(41)64-57(54)61-58/h3-32H,1-2H3.
What are the key properties of 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 833.03 g/mol, XLogP of 15.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 134437106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).