24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene

C53H30N4OS — CID 129128200

IUPAC24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)nc4c6oc7ccccc7c6c6sc7ccccc7c6n54)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-25-44(39)55)32-23-26-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-27-46-41(30-34)54-53-51-49(37-16-6-10-20-47(37)58-51)52-50(57(46)53)38-17-7-11-21-48(38)59-52/h1-30H
InChIKeyMKULLSMKNYKSQO-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.62
Rot. Bonds3

About 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene

24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene (PubChem CID 129128200) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene.

Molecular Properties

Compound Name24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
PubChem CID129128200
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)nc4c6oc7ccccc7c6c6sc7ccccc7c6n54)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-25-44(39)55)32-23-26-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-27-46-41(30-34)54-53-51-49(37-16-6-10-20-47(37)58-51)52-50(57(46)53)38-17-7-11-21-48(38)59-52/h1-30H
InChIKeyMKULLSMKNYKSQO-UHFFFAOYSA-N
XLogP14.62
TPSA40.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene with MolForge

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Related Compounds

21-phenyl-24-(9-phenylcarbazol-3-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200889
3-[9-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 170929980
22-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19(24),20,22-undecaene
CID 140939552
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-oxonia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-24-carbonitrile
CID 145306447
3-[9-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142497220
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
CID 170348325
3-[9-[8-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 142383745
9-dibenzofuran-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-dibenzothiophen-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3,6,9-tris(9-phenylcarbazol-3-yl)carbazole
CID 161382413
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167452861
3-[9-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)carbazol-3-yl]-9-phenylcarbazole
CID 163499661
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole
CID 159781262
11-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 170929957

Frequently Asked Questions

What is the IUPAC name of 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The IUPAC name of 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene (CID 129128200) is 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene.
What is the SMILES notation for 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The canonical SMILES for 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)nc4c6oc7ccccc7c6c6sc7ccccc7c6n54)ccc32)cc1.
What is the InChIKey of 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The InChIKey is MKULLSMKNYKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-25-44(39)55)32-23-26-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-27-46-41(30-34)54-53-51-49(37-16-6-10-20-47(37)58-51)52-50(57(46)53)38-17-7-11-21-48(38)59-52/h1-30H.
What are the key properties of 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene has a molecular weight of 770.92 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene is sourced from PubChem (CID 129128200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).