13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C36H21N3 — CID 89392148

IUPAC13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc2nc3c4ccc(-c5cc6ccccc6c6ccccc56)cc4n4c5ccccc5nc4c3cc2c1
InChIInChI=1S/C36H21N3/c1-3-11-25-22(9-1)19-29(27-13-5-4-12-26(25)27)23-17-18-28-34(21-23)39-33-16-8-7-15-32(33)38-36(39)30-20-24-10-2-6-14-31(24)37-35(28)30/h1-21H
InChIKeyDAQBQEULOXEIME-UHFFFAOYSA-N
MW495.59 g/mol
LogP9.32
Rot. Bonds1

About 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 89392148) has the molecular formula C36H21N3 and a molecular weight of 495.59 g/mol. Its IUPAC name is 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
PubChem CID89392148
Molecular FormulaC36H21N3
Molecular Weight495.59 g/mol
Exact Mass495.17
IUPAC Name13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc2nc3c4ccc(-c5cc6ccccc6c6ccccc56)cc4n4c5ccccc5nc4c3cc2c1
InChIInChI=1S/C36H21N3/c1-3-11-25-22(9-1)19-29(27-13-5-4-12-26(25)27)23-17-18-28-34(21-23)39-33-16-8-7-15-32(33)38-36(39)30-20-24-10-2-6-14-31(24)37-35(28)30/h1-21H
InChIKeyDAQBQEULOXEIME-UHFFFAOYSA-N
XLogP9.32
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-phenanthren-9-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037741
13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 89392139
11-(3-benzo[a]acridin-5-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 164805887
14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230255
14-(4-carbazol-9-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230261
11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 88859471
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
10-(11-phenyltetracen-5-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037765
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
14-(9,9-dimethylfluoren-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230280
11-[5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-pyridinyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038155

Frequently Asked Questions

What is the IUPAC name of 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 89392148) is 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is c1ccc2nc3c4ccc(-c5cc6ccccc6c6ccccc56)cc4n4c5ccccc5nc4c3cc2c1.
What is the InChIKey of 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is DAQBQEULOXEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3/c1-3-11-25-22(9-1)19-29(27-13-5-4-12-26(25)27)23-17-18-28-34(21-23)39-33-16-8-7-15-32(33)38-36(39)30-20-24-10-2-6-14-31(24)37-35(28)30/h1-21H.
What are the key properties of 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 495.59 g/mol, XLogP of 9.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 89392148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).