7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

C48H31N3S — CID 170651912

IUPAC7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
SMILESc1ccc(-n2c3cccc(c3)c3cccc(c3)n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4sc5ccc2cc5c4c3)cc1
InChIInChI=1S/C48H31N3S/c1-3-13-34(14-4-1)49-36-17-9-11-32(27-36)33-12-10-18-37(28-33)50(40-23-26-48-44(31-40)43-30-39(49)22-25-47(43)52-48)38-21-24-46-42(29-38)41-19-7-8-20-45(41)51(46)35-15-5-2-6-16-35/h1-31H
InChIKeyQYNIXZGAVLVNCW-UHFFFAOYSA-N
MW681.86 g/mol
LogP13.32
Rot. Bonds3

About 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (PubChem CID 170651912) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.

Molecular Properties

Compound Name7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
PubChem CID170651912
Molecular FormulaC48H31N3S
Molecular Weight681.86 g/mol
Exact Mass681.22
IUPAC Name7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
SMILESc1ccc(-n2c3cccc(c3)c3cccc(c3)n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4sc5ccc2cc5c4c3)cc1
InChIInChI=1S/C48H31N3S/c1-3-13-34(14-4-1)49-36-17-9-11-32(27-36)33-12-10-18-37(28-33)50(40-23-26-48-44(31-40)43-30-39(49)22-25-47(43)52-48)38-21-24-46-42(29-38)41-19-7-8-20-45(41)51(46)35-15-5-2-6-16-35/h1-31H
InChIKeyQYNIXZGAVLVNCW-UHFFFAOYSA-N
XLogP13.32
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene with MolForge

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Related Compounds

7-naphthalen-2-yl-18-(9-phenylcarbazol-1-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651828
7-naphthalen-2-yl-18-(9-naphthalen-1-ylcarbazol-3-yl)-24-phenyl-7,18,24-triazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651831
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
CID 122581037
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
CID 144644614
31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene
CID 122581029
7-(9-naphthalen-1-ylcarbazol-3-yl)-18-(9-phenylcarbazol-3-yl)-24-oxa-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652102
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The IUPAC name of 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (CID 170651912) is 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.
What is the SMILES notation for 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The canonical SMILES for 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is c1ccc(-n2c3cccc(c3)c3cccc(c3)n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4sc5ccc2cc5c4c3)cc1.
What is the InChIKey of 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The InChIKey is QYNIXZGAVLVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-3-13-34(14-4-1)49-36-17-9-11-32(27-36)33-12-10-18-37(28-33)50(40-23-26-48-44(31-40)43-30-39(49)22-25-47(43)52-48)38-21-24-46-42(29-38)41-19-7-8-20-45(41)51(46)35-15-5-2-6-16-35/h1-31H.
What are the key properties of 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene has a molecular weight of 681.86 g/mol, XLogP of 13.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is sourced from PubChem (CID 170651912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).