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

C48H30N4 — CID 90433000

IUPAC19-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8cc67)c54)c3)n2)cc1
InChIInChI=1S/C48H30N4/c1-3-14-31(15-4-1)40-30-41(32-16-5-2-6-17-32)50-48(49-40)34-19-13-20-35(28-34)51-43-24-11-8-21-36(43)37-26-27-39-45-29-33-18-7-10-23-42(33)52(45)44-25-12-9-22-38(44)46(39)47(37)51/h1-30H
InChIKeyPHEQPNNZZFWGJC-UHFFFAOYSA-N
MW662.80 g/mol
LogP12.29
Rot. Bonds4

About 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

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 (PubChem CID 90433000) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID90433000
Molecular FormulaC48H30N4
Molecular Weight662.80 g/mol
Exact Mass662.25
IUPAC Name19-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8cc67)c54)c3)n2)cc1
InChIInChI=1S/C48H30N4/c1-3-14-31(15-4-1)40-30-41(32-16-5-2-6-17-32)50-48(49-40)34-19-13-20-35(28-34)51-43-24-11-8-21-36(43)37-26-27-39-45-29-33-18-7-10-23-42(33)52(45)44-25-12-9-22-38(44)46(39)47(37)51/h1-30H
InChIKeyPHEQPNNZZFWGJC-UHFFFAOYSA-N
XLogP12.29
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794
12-(4-phenylphenyl)-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 155240814
9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-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 140913879
5-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155240808
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine
CID 118331094
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
CID 147376419
20-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90223272
7-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 142324512
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8cc67)c54)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is PHEQPNNZZFWGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-14-31(15-4-1)40-30-41(32-16-5-2-6-17-32)50-48(49-40)34-19-13-20-35(28-34)51-43-24-11-8-21-36(43)37-26-27-39-45-29-33-18-7-10-23-42(33)52(45)44-25-12-9-22-38(44)46(39)47(37)51/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 662.80 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90433000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).