27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene

C49H31N3 — CID 90432916

IUPAC27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n7c8ccccc8cc7c6c54)c3)c2)cc1
InChIInChI=1S/C49H31N3/c1-3-14-32(15-4-1)36-29-42(33-16-5-2-6-17-33)50-43(30-36)34-19-13-20-37(28-34)51-45-24-11-9-22-39(45)41-27-26-40-38-21-8-12-25-46(38)52-44-23-10-7-18-35(44)31-47(52)48(40)49(41)51/h1-31H
InChIKeyMUGUKBSBLBKBEY-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.89
Rot. Bonds4

About 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene

27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 90432916) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
PubChem CID90432916
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n7c8ccccc8cc7c6c54)c3)c2)cc1
InChIInChI=1S/C49H31N3/c1-3-14-32(15-4-1)36-29-42(33-16-5-2-6-17-33)50-43(30-36)34-19-13-20-37(28-34)51-45-24-11-9-22-39(45)41-27-26-40-38-21-8-12-25-46(38)52-44-23-10-7-18-35(44)31-47(52)48(40)49(41)51/h1-31H
InChIKeyMUGUKBSBLBKBEY-UHFFFAOYSA-N
XLogP12.89
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene with MolForge

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Related Compounds

19-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 90433000
27-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432911
19-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,19-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432641
3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124079
19-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 90433052
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
5-[6-(4,6-diphenyl-2-pyridinyl)naphthalen-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 155241006
12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 161100572
27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432908
21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432668
5,12-bis(3-carbazol-9-ylphenyl)indolo[3,2-c]carbazole;5,12-bis[3-(2,6-diphenyl-4-pyridinyl)phenyl]indolo[3,2-c]carbazole;5,12-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]carbazole;5,12-bis[3-(6-phenyl-2-pyridinyl)phenyl]indolo[3,2-c]carbazole
CID 158376231
9-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]carbazole
CID 58943621

Frequently Asked Questions

What is the IUPAC name of 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?
The IUPAC name of 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene (CID 90432916) is 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene.
What is the SMILES notation for 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?
The canonical SMILES for 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n7c8ccccc8cc7c6c54)c3)c2)cc1.
What is the InChIKey of 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?
The InChIKey is MUGUKBSBLBKBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-14-32(15-4-1)36-29-42(33-16-5-2-6-17-33)50-43(30-36)34-19-13-20-37(28-34)51-45-24-11-9-22-39(45)41-27-26-40-38-21-8-12-25-46(38)52-44-23-10-7-18-35(44)31-47(52)48(40)49(41)51/h1-31H.
What are the key properties of 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?
27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene has a molecular weight of 661.81 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 90432916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).