20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

C41H25N3 — CID 90432832

IUPAC20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1cc(-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2c2nc3ccccc3n42)c1
InChIInChI=1S/C41H25N3/c1-2-11-27-22-29(21-20-26(27)10-1)28-12-9-13-30(23-28)43-37-18-7-5-15-32(37)35-25-40-34(24-39(35)43)31-14-3-4-16-33(31)41-42-36-17-6-8-19-38(36)44(40)41/h1-25H
InChIKeyNHBICTZPCREUNO-UHFFFAOYSA-N
MW559.67 g/mol
LogP10.71
Rot. Bonds2

About 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 90432832) has the molecular formula C41H25N3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
PubChem CID90432832
Molecular FormulaC41H25N3
Molecular Weight559.67 g/mol
Exact Mass559.20
IUPAC Name20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1cc(-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2c2nc3ccccc3n42)c1
InChIInChI=1S/C41H25N3/c1-2-11-27-22-29(21-20-26(27)10-1)28-12-9-13-30(23-28)43-37-18-7-5-15-32(37)35-25-40-34(24-39(35)43)31-14-3-4-16-33(31)41-42-36-17-6-8-19-38(36)44(40)41/h1-25H
InChIKeyNHBICTZPCREUNO-UHFFFAOYSA-N
XLogP10.71
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene with MolForge

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Related Compounds

20-(3-pyridin-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432578
11-(3-naphthalen-2-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 167157338
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-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 58037984
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
10-(3,6-diphenylcarbazol-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 58038256
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
6-[3-(9-naphthalen-2-ylcarbazol-2-yl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline;6-[3-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline;6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline
CID 158881865
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
6-[2-(9-naphthalen-2-ylcarbazol-2-yl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline
CID 134509081
11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-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 122533781
6-(3-naphthalen-2-ylcarbazol-9-yl)benzimidazolo[1,2-c]quinazoline
CID 134508704

Frequently Asked Questions

What is the IUPAC name of 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (CID 90432832) is 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is c1cc(-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2c2nc3ccccc3n42)c1.
What is the InChIKey of 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The InChIKey is NHBICTZPCREUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3/c1-2-11-27-22-29(21-20-26(27)10-1)28-12-9-13-30(23-28)43-37-18-7-5-15-32(37)35-25-40-34(24-39(35)43)31-14-3-4-16-33(31)41-42-36-17-6-8-19-38(36)44(40)41/h1-25H.
What are the key properties of 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 559.67 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 90432832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).