27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene

C44H27N — CID 146334640

IUPAC27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
SMILESc1ccc(-c2ccccc2-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1
InChIInChI=1S/C44H27N/c1-2-13-28(14-3-1)31-17-4-5-18-32(31)29-15-10-16-30(27-29)45-40-26-12-25-38-34-20-7-6-19-33(34)36-23-11-24-37-35-21-8-9-22-39(35)44(45)43(41(36)37)42(38)40/h1-27H
InChIKeyJXPKMRJGGGWKQE-UHFFFAOYSA-N
MW569.71 g/mol
LogP12.07
Rot. Bonds3

About 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene

27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene (PubChem CID 146334640) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene.

Molecular Properties

Compound Name27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
PubChem CID146334640
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC Name27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
SMILESc1ccc(-c2ccccc2-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1
InChIInChI=1S/C44H27N/c1-2-13-28(14-3-1)31-17-4-5-18-32(31)29-15-10-16-30(27-29)45-40-26-12-25-38-34-20-7-6-19-33(34)36-23-11-24-37-35-21-8-9-22-39(35)44(45)43(41(36)37)42(38)40/h1-27H
InChIKeyJXPKMRJGGGWKQE-UHFFFAOYSA-N
XLogP12.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene with MolForge

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Related Compounds

31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 147573795
9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299053
21-(3-fluoranthen-2-ylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 130294987
triphenyl-[3-[12-[3-(2-phenylphenyl)phenyl]indolo[3,2-c]carbazol-5-yl]phenyl]silane
CID 172534554
23-[3-(2-phenylphenyl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;12-[3-(2-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;26-[3-(2-phenylphenyl)phenyl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 163533742
9-(3-fluoranthen-2-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299028
19-[3-[3-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]phenyl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951349
27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 159753783
9-(3-phenylphenyl)-2-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386103
17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398475
9-(3-phenylphenyl)-3-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386007
4-(9-phenylcarbazol-1-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 164821252

Frequently Asked Questions

What is the IUPAC name of 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene?
The IUPAC name of 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene (CID 146334640) is 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene.
What is the SMILES notation for 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene?
The canonical SMILES for 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene is c1ccc(-c2ccccc2-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6ccccc6c43)-c3ccccc3-5)c2)cc1.
What is the InChIKey of 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene?
The InChIKey is JXPKMRJGGGWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-13-28(14-3-1)31-17-4-5-18-32(31)29-15-10-16-30(27-29)45-40-26-12-25-38-34-20-7-6-19-33(34)36-23-11-24-37-35-21-8-9-22-39(35)44(45)43(41(36)37)42(38)40/h1-27H.
What are the key properties of 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene?
27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene has a molecular weight of 569.71 g/mol, XLogP of 12.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene is sourced from PubChem (CID 146334640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).