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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile

C54H29N5OS — CID 129128203

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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile
SMILESN#Cc1ccc2sc3c4c5ccccc5oc4c4nc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5n4c3c2c1
InChIInChI=1S/C54H29N5OS/c55-30-31-18-25-49-41(26-31)51-53(61-49)50-38-14-6-9-17-48(38)60-52(50)54-56-42-29-35(21-24-47(42)59(51)54)58-44-16-8-5-13-37(44)40-28-33(20-23-46(40)58)32-19-22-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H
InChIKeyYISUKYZALCIEAS-UHFFFAOYSA-N
MW795.93 g/mol
LogP14.49
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile

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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile (PubChem CID 129128203) has the molecular formula C54H29N5OS and a molecular weight of 795.93 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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile.

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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile
PubChem CID129128203
Molecular FormulaC54H29N5OS
Molecular Weight795.93 g/mol
Exact Mass795.21
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile
SMILESN#Cc1ccc2sc3c4c5ccccc5oc4c4nc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5n4c3c2c1
InChIInChI=1S/C54H29N5OS/c55-30-31-18-25-49-41(26-31)51-53(61-49)50-38-14-6-9-17-48(38)60-52(50)54-56-42-29-35(21-24-47(42)59(51)54)58-44-16-8-5-13-37(44)40-28-33(20-23-46(40)58)32-19-22-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H
InChIKeyYISUKYZALCIEAS-UHFFFAOYSA-N
XLogP14.49
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile with MolForge

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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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile?
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile (CID 129128203) 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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile.
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile?
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile is N#Cc1ccc2sc3c4c5ccccc5oc4c4nc5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)ccc5n4c3c2c1.
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile?
The InChIKey is YISUKYZALCIEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N5OS/c55-30-31-18-25-49-41(26-31)51-53(61-49)50-38-14-6-9-17-48(38)60-52(50)54-56-42-29-35(21-24-47(42)59(51)54)58-44-16-8-5-13-37(44)40-28-33(20-23-46(40)58)32-19-22-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H.
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile?
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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile has a molecular weight of 795.93 g/mol, XLogP of 14.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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(8),4,6,11(19),12,14,16,20,22(27),23,25-dodecaene-5-carbonitrile is sourced from PubChem (CID 129128203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).