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

C37H22N2 — CID 122593145

IUPAC13-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
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)cc12
InChIInChI=1S/C37H22N2/c1-3-9-28-23(7-1)13-14-25-15-16-26(21-32(25)28)27-18-19-30-35(22-27)39-34-12-6-5-11-33(34)38-37(39)31-20-17-24-8-2-4-10-29(24)36(30)31/h1-22H
InChIKeyCLUYVONRPUCDEA-UHFFFAOYSA-N
MW494.60 g/mol
LogP9.92
Rot. Bonds1

About 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

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 (PubChem CID 122593145) has the molecular formula C37H22N2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID122593145
Molecular FormulaC37H22N2
Molecular Weight494.60 g/mol
Exact Mass494.18
IUPAC Name13-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
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)cc12
InChIInChI=1S/C37H22N2/c1-3-9-28-23(7-1)13-14-25-15-16-26(21-32(25)28)27-18-19-30-35(22-27)39-34-12-6-5-11-33(34)38-37(39)31-20-17-24-8-2-4-10-29(24)36(30)31/h1-22H
InChIKeyCLUYVONRPUCDEA-UHFFFAOYSA-N
XLogP9.92
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

14-(9,10-dinaphthalen-2-ylanthracen-2-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 89391817
N,N-bis(4-phenylphenyl)-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-dodecaen-13-amine
CID 71229621
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-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 134453866
13-(1,3,2-dioxaborolan-2-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 144508413
[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane
CID 134453842
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-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
14-ethyl-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 122533720
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
13-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71229737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1ccc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)cc12.
What is the InChIKey of 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?
The InChIKey is CLUYVONRPUCDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2/c1-3-9-28-23(7-1)13-14-25-15-16-26(21-32(25)28)27-18-19-30-35(22-27)39-34-12-6-5-11-33(34)38-37(39)31-20-17-24-8-2-4-10-29(24)36(30)31/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 494.60 g/mol, XLogP of 9.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122593145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).