24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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

C48H30N2OS — CID 144876658

IUPAC24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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
SMILESC1=CCC(n2c3ccccc3c3cc(-c4ccc5c6c7c8ccccc8oc7c7c8ccccc8sc7c6n(-c6ccccc6)c5c4)ccc32)C=C1
InChIInChI=1S/C48H30N2OS/c1-3-13-31(14-4-1)49-38-20-10-7-17-33(38)37-27-29(24-26-39(37)49)30-23-25-34-40(28-30)50(32-15-5-2-6-16-32)46-43(34)44-35-18-8-11-21-41(35)51-47(44)45-36-19-9-12-22-42(36)52-48(45)46/h1-13,15-28,31H,14H2
InChIKeySPWYZJJDNNCBSY-UHFFFAOYSA-N
MW682.85 g/mol
LogP13.88
Rot. Bonds3

About 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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

24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 (PubChem CID 144876658) has the molecular formula C48H30N2OS and a molecular weight of 682.85 g/mol. Its IUPAC name is 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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.

Molecular Properties

Compound Name24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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
PubChem CID144876658
Molecular FormulaC48H30N2OS
Molecular Weight682.85 g/mol
Exact Mass682.21
IUPAC Name24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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
SMILESC1=CCC(n2c3ccccc3c3cc(-c4ccc5c6c7c8ccccc8oc7c7c8ccccc8sc7c6n(-c6ccccc6)c5c4)ccc32)C=C1
InChIInChI=1S/C48H30N2OS/c1-3-13-31(14-4-1)49-38-20-10-7-17-33(38)37-27-29(24-26-39(37)49)30-23-25-34-40(28-30)50(32-15-5-2-6-16-32)46-43(34)44-35-18-8-11-21-41(35)51-47(44)45-36-19-9-12-22-42(36)52-48(45)46/h1-13,15-28,31H,14H2
InChIKeySPWYZJJDNNCBSY-UHFFFAOYSA-N
XLogP13.88
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 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
24-dibenzothiophen-4-yl-21-phenyl-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 118200890
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
7-cyclohexa-2,4-dien-1-yl-10-[8-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 145141021
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
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
21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635154
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
2-(7-cyclohexa-2,4-dien-1-yl-1,2-dihydro-[1]benzofuro[2,3-b]carbazol-10-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 145140879
24-phenyl-20-[9-[2-[7-phenyl-10-[9-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)dibenzofuran-2-yl]benzo[c]carbazol-4-yl]carbazol-9-yl]dibenzofuran-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 167082248

Frequently Asked Questions

What is the IUPAC name of 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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?
The IUPAC name of 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 144876658) is 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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.
What is the SMILES notation for 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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?
The canonical SMILES for 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 is C1=CCC(n2c3ccccc3c3cc(-c4ccc5c6c7c8ccccc8oc7c7c8ccccc8sc7c6n(-c6ccccc6)c5c4)ccc32)C=C1.
What is the InChIKey of 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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?
The InChIKey is SPWYZJJDNNCBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2OS/c1-3-13-31(14-4-1)49-38-20-10-7-17-33(38)37-27-29(24-26-39(37)49)30-23-25-34-40(28-30)50(32-15-5-2-6-16-32)46-43(34)44-35-18-8-11-21-41(35)51-47(44)45-36-19-9-12-22-42(36)52-48(45)46/h1-13,15-28,31H,14H2.
What are the key properties of 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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?
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 has a molecular weight of 682.85 g/mol, XLogP of 13.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-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 is sourced from PubChem (CID 144876658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).