10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

C47H28N4O — CID 139543752

IUPAC10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
SMILESc1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-n7c8ccccc8c8ccccc87)c[nH]6)ccc5c34)cc12
InChIInChI=1S/C47H28N4O/c1-2-13-36-32(9-1)38-24-30(40-26-31(27-48-40)51-41-14-6-3-10-33(41)34-11-4-7-15-42(34)51)17-19-37(38)47-46(36)49-45-25-29(21-22-50(45)47)28-18-20-44-39(23-28)35-12-5-8-16-43(35)52-44/h1-27,48H
InChIKeyJWHMCWKOIADPMX-UHFFFAOYSA-N
MW664.77 g/mol
LogP12.45
Rot. Bonds3

About 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (PubChem CID 139543752) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.

Molecular Properties

Compound Name10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
PubChem CID139543752
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
SMILESc1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-n7c8ccccc8c8ccccc87)c[nH]6)ccc5c34)cc12
InChIInChI=1S/C47H28N4O/c1-2-13-36-32(9-1)38-24-30(40-26-31(27-48-40)51-41-14-6-3-10-33(41)34-11-4-7-15-42(34)51)17-19-37(38)47-46(36)49-45-25-29(21-22-50(45)47)28-18-20-44-39(23-28)35-12-5-8-16-43(35)52-44/h1-27,48H
InChIKeyJWHMCWKOIADPMX-UHFFFAOYSA-N
XLogP12.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The IUPAC name of 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (CID 139543752) is 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.
What is the SMILES notation for 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The canonical SMILES for 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is c1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-n7c8ccccc8c8ccccc87)c[nH]6)ccc5c34)cc12.
What is the InChIKey of 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
The InChIKey is JWHMCWKOIADPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-2-13-36-32(9-1)38-24-30(40-26-31(27-48-40)51-41-14-6-3-10-33(41)34-11-4-7-15-42(34)51)17-19-37(38)47-46(36)49-45-25-29(21-22-50(45)47)28-18-20-44-39(23-28)35-12-5-8-16-43(35)52-44/h1-27,48H.
What are the key properties of 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?
10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene has a molecular weight of 664.77 g/mol, XLogP of 12.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-carbazol-9-yl-1H-pyrrol-2-yl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 139543752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).