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

C54H30N5O2+ — CID 145306447

IUPAC5-[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
SMILESN#Cc1ccc2c(c1)nc1c3oc4ccccc4c3c3[oH+]c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21
InChIInChI=1S/C54H29N5O2/c55-30-31-18-22-47-42(26-31)56-54-53-50(38-14-6-9-17-48(38)61-53)52-51(59(47)54)41-29-35(21-25-49(41)60-52)58-44-16-8-5-13-37(44)40-28-33(20-24-46(40)58)32-19-23-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H/p+1
InChIKeySHCYXWCIHDUEDJ-UHFFFAOYSA-O
MW780.87 g/mol
LogP14.13
Rot. Bonds3

About 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

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 (PubChem CID 145306447) has the molecular formula C54H30N5O2+ and a molecular weight of 780.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID145306447
Molecular FormulaC54H30N5O2+
Molecular Weight780.87 g/mol
Exact Mass780.24
IUPAC Name5-[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
SMILESN#Cc1ccc2c(c1)nc1c3oc4ccccc4c3c3[oH+]c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21
InChIInChI=1S/C54H29N5O2/c55-30-31-18-22-47-42(26-31)56-54-53-50(38-14-6-9-17-48(38)61-53)52-51(59(47)54)41-29-35(21-25-49(41)60-52)58-44-16-8-5-13-37(44)40-28-33(20-24-46(40)58)32-19-23-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H/p+1
InChIKeySHCYXWCIHDUEDJ-UHFFFAOYSA-O
XLogP14.13
TPSA76.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-[9-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)carbazol-3-yl]-9-phenylcarbazole
CID 135171680
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
9-[8-[8-(2-cyanocarbazol-9-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole-2-carbonitrile
CID 118396690
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
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
9-dibenzofuran-2-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole-3-carbonitrile
CID 118152672
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835
3,6-bis(9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594554
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2c(c1)nc1c3oc4ccccc4c3c3[oH+]c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21.
What is the InChIKey of 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?
The InChIKey is SHCYXWCIHDUEDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H29N5O2/c55-30-31-18-22-47-42(26-31)56-54-53-50(38-14-6-9-17-48(38)61-53)52-51(59(47)54)41-29-35(21-25-49(41)60-52)58-44-16-8-5-13-37(44)40-28-33(20-24-46(40)58)32-19-23-45-39(27-32)36-12-4-7-15-43(36)57(45)34-10-2-1-3-11-34/h1-29H/p+1.
What are the key properties of 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?
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 has a molecular weight of 780.87 g/mol, XLogP of 14.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).