18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C48H29N — CID 144703490

IUPAC18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)[nH]c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12
InChIInChI=1S/C48H29N/c1-2-12-33-29(11-1)21-22-30-23-24-31(27-43(30)33)45-37-16-6-8-18-39(37)46(40-19-9-7-17-38(40)45)32-25-26-42-44(28-32)49-48-41-20-10-4-14-35(41)34-13-3-5-15-36(34)47(42)48/h1-28,49H
InChIKeyRXBAPDNSIBQMGH-UHFFFAOYSA-N
MW619.77 g/mol
LogP13.57
Rot. Bonds2

About 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 144703490) has the molecular formula C48H29N and a molecular weight of 619.77 g/mol. Its IUPAC name is 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID144703490
Molecular FormulaC48H29N
Molecular Weight619.77 g/mol
Exact Mass619.23
IUPAC Name18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)[nH]c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12
InChIInChI=1S/C48H29N/c1-2-12-33-29(11-1)21-22-30-23-24-31(27-43(30)33)45-37-16-6-8-18-39(37)46(40-19-9-7-17-38(40)45)32-25-26-42-44(28-32)49-48-41-20-10-4-14-35(41)34-13-3-5-15-36(34)47(42)48/h1-28,49H
InChIKeyRXBAPDNSIBQMGH-UHFFFAOYSA-N
XLogP13.57
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433283
17-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433634
17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433565
9-[3-(10-phenylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433739
9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-11H-benzo[a]carbazole
CID 90433357
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 149000939
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433601
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
3-(10-phenanthren-9-ylanthracen-9-yl)-5H-benzo[b]carbazole
CID 90433316
3-chrysen-3-yl-9-phenylchrysene
CID 140818401

Frequently Asked Questions

What is the IUPAC name of 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 144703490) is 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)[nH]c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12.
What is the InChIKey of 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is RXBAPDNSIBQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N/c1-2-12-33-29(11-1)21-22-30-23-24-31(27-43(30)33)45-37-16-6-8-18-39(37)46(40-19-9-7-17-38(40)45)32-25-26-42-44(28-32)49-48-41-20-10-4-14-35(41)34-13-3-5-15-36(34)47(42)48/h1-28,49H.
What are the key properties of 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 619.77 g/mol, XLogP of 13.57, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 144703490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).