5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

C33H20N2 — CID 139396472

IUPAC5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2nc3cccc4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c2n34)cc1
InChIInChI=1S/C33H20N2/c1-2-9-21(10-3-1)32-33-29-20-23(17-18-27(29)30-15-8-16-31(34-32)35(30)33)28-19-22-11-4-5-12-24(22)25-13-6-7-14-26(25)28/h1-20H
InChIKeyXHQOVCRCAJTONZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP8.72
Rot. Bonds2

About 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 139396472) has the molecular formula C33H20N2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
PubChem CID139396472
Molecular FormulaC33H20N2
Molecular Weight444.54 g/mol
Exact Mass444.16
IUPAC Name5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2nc3cccc4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c2n34)cc1
InChIInChI=1S/C33H20N2/c1-2-9-21(10-3-1)32-33-29-20-23(17-18-27(29)30-15-8-16-31(34-32)35(30)33)28-19-22-11-4-5-12-24(22)25-13-6-7-14-26(25)28/h1-20H
InChIKeyXHQOVCRCAJTONZ-UHFFFAOYSA-N
XLogP8.72
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396959
9-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396505
5-fluoranthen-3-yl-9-phenyl-12-[12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)chrysen-6-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396958
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396449
9-phenyl-5-(4-phenylquinazolin-2-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396838
7-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)triphenylene-2-carbonitrile
CID 139396420
5-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396475
5-imidazo[1,2-a]pyridin-2-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396804
24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574671
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396632
5-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396983
9-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-5-yl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 139396596

Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (CID 139396472) is 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc(-c2nc3cccc4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c2n34)cc1.
What is the InChIKey of 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is XHQOVCRCAJTONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2/c1-2-9-21(10-3-1)32-33-29-20-23(17-18-27(29)30-15-8-16-31(34-32)35(30)33)28-19-22-11-4-5-12-24(22)25-13-6-7-14-26(25)28/h1-20H.
What are the key properties of 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?
5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 444.54 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 139396472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).