4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C31H21N5 — CID 166802615

IUPAC4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1cc2c(cc1-c1cc3c4cnccc4n4c5cccnc5nc4c3cc1C)[nH]c1ccccc12
InChIInChI=1S/C31H21N5/c1-17-12-23-19-6-3-4-7-26(19)34-27(23)15-21(17)20-14-22-24(13-18(20)2)31-35-30-29(8-5-10-33-30)36(31)28-9-11-32-16-25(22)28/h3-16,34H,1-2H3
InChIKeyNCRNVTIGZPRKDM-UHFFFAOYSA-N
MW463.54 g/mol
LogP7.50
Rot. Bonds1

About 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 166802615) has the molecular formula C31H21N5 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
PubChem CID166802615
Molecular FormulaC31H21N5
Molecular Weight463.54 g/mol
Exact Mass463.18
IUPAC Name4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1cc2c(cc1-c1cc3c4cnccc4n4c5cccnc5nc4c3cc1C)[nH]c1ccccc12
InChIInChI=1S/C31H21N5/c1-17-12-23-19-6-3-4-7-26(19)34-27(23)15-21(17)20-14-22-24(13-18(20)2)31-35-30-29(8-5-10-33-30)36(31)28-9-11-32-16-25(22)28/h3-16,34H,1-2H3
InChIKeyNCRNVTIGZPRKDM-UHFFFAOYSA-N
XLogP7.50
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 166802615) is 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is Cc1cc2c(cc1-c1cc3c4cnccc4n4c5cccnc5nc4c3cc1C)[nH]c1ccccc12.
What is the InChIKey of 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The InChIKey is NCRNVTIGZPRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5/c1-17-12-23-19-6-3-4-7-26(19)34-27(23)15-21(17)20-14-22-24(13-18(20)2)31-35-30-29(8-5-10-33-30)36(31)28-9-11-32-16-25(22)28/h3-16,34H,1-2H3.
What are the key properties of 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 463.54 g/mol, XLogP of 7.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 166802615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).