4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene

C38H25N — CID 170120597

IUPAC4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc3c(c2)C24c5ccccc5C(c5ccccc52)c2c(-c5ccccc5)ccc(c24)N3)cc1
InChIInChI=1S/C38H25N/c1-3-11-24(12-4-1)26-19-21-33-32(23-26)38-30-17-9-7-15-28(30)35(29-16-8-10-18-31(29)38)36-27(25-13-5-2-6-14-25)20-22-34(39-33)37(36)38/h1-23,35,39H
InChIKeyLORAYERFOPZWNO-UHFFFAOYSA-N
MW495.63 g/mol
LogP9.27
Rot. Bonds2

About 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene

4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene (PubChem CID 170120597) has the molecular formula C38H25N and a molecular weight of 495.63 g/mol. Its IUPAC name is 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene
PubChem CID170120597
Molecular FormulaC38H25N
Molecular Weight495.63 g/mol
Exact Mass495.20
IUPAC Name4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc3c(c2)C24c5ccccc5C(c5ccccc52)c2c(-c5ccccc5)ccc(c24)N3)cc1
InChIInChI=1S/C38H25N/c1-3-11-24(12-4-1)26-19-21-33-32(23-26)38-30-17-9-7-15-28(30)35(29-16-8-10-18-31(29)38)36-27(25-13-5-2-6-14-25)20-22-34(39-33)37(36)38/h1-23,35,39H
InChIKeyLORAYERFOPZWNO-UHFFFAOYSA-N
XLogP9.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

8-(9,9-dimethylfluoren-2-yl)-4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene
CID 176747791
9,9-diphenyl-2,7-bis(4-phenylphenyl)-10H-acridine
CID 141492904
1-N,1-N-diphenyl-4-N-[4-[7-[4-[4-(N-phenylanilino)-N-(3-phenylphenyl)anilino]phenyl]spiro[fluorene-9,13'-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene]-2-yl]phenyl]-4-N-(3-phenylphenyl)benzene-1,4-diamine
CID 156553756
2,4-diphenyl-6-(4-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine
CID 170722181
4-(4-chlorophenyl)-1-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168750793
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
2,2',7,7'-tetrakis[3-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 173227728
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
2,4-diphenyl-6-[11-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-1,3,5-triazine
CID 165150876
2-[4-[2-phenyl-4,6-bis(4-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene];2-[4-[2,4,6-tris(4-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 158891851
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
1,2,4-triphenylbenzene
CID 518325

Frequently Asked Questions

What is the IUPAC name of 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene (CID 170120597) is 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene is c1ccc(-c2ccc3c(c2)C24c5ccccc5C(c5ccccc52)c2c(-c5ccccc5)ccc(c24)N3)cc1.
What is the InChIKey of 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is LORAYERFOPZWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N/c1-3-11-24(12-4-1)26-19-21-33-32(23-26)38-30-17-9-7-15-28(30)35(29-16-8-10-18-31(29)38)36-27(25-13-5-2-6-14-25)20-22-34(39-33)37(36)38/h1-23,35,39H.
What are the key properties of 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene?
4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 495.63 g/mol, XLogP of 9.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-diphenyl-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2(7),3,5,9(27),10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 170120597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).