18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]

C48H35N3 — CID 154962922

IUPAC18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5c(c6ccccc6c43)-c3ccccc3C53CCCCC3)n2)cc1
InChIInChI=1S/C48H35N3/c1-4-17-32(18-5-1)40-30-41(33-19-6-2-7-20-33)50-47(49-40)51-45-34-21-9-8-16-31(34)26-27-38(45)43-44-42(35-22-10-11-23-36(35)46(43)51)37-24-12-13-25-39(37)48(44)28-14-3-15-29-48/h1-2,4-13,16-27,30H,3,14-15,28-29H2
InChIKeyLHTXEQVPXXXEOJ-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.44
Rot. Bonds3

About 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]

18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] (PubChem CID 154962922) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane].

Molecular Properties

Compound Name18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]
PubChem CID154962922
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5c(c6ccccc6c43)-c3ccccc3C53CCCCC3)n2)cc1
InChIInChI=1S/C48H35N3/c1-4-17-32(18-5-1)40-30-41(33-19-6-2-7-20-33)50-47(49-40)51-45-34-21-9-8-16-31(34)26-27-38(45)43-44-42(35-22-10-11-23-36(35)46(43)51)37-24-12-13-25-39(37)48(44)28-14-3-15-29-48/h1-2,4-13,16-27,30H,3,14-15,28-29H2
InChIKeyLHTXEQVPXXXEOJ-UHFFFAOYSA-N
XLogP12.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-phenylphenyl)-2-spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]-18-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154963034
28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
CID 154962842
28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
CID 154962978
11-(4,6-diphenylpyrimidin-2-yl)-10-naphtho[2,1-b][1]benzofuran-8-ylbenzo[a]carbazole
CID 142571640
25-(4,6-diphenylpyrimidin-2-yl)-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179149
2,4-diphenyl-6-(4-spiro[benzo[b]fluorene-11,1'-cyclohexane]-4-ylnaphthalen-1-yl)pyrimidine
CID 176794256
18-(4,6-diphenylpyrimidin-2-yl)-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635525
3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
CID 138731734
CID 134551887
CID 134551887
4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
CID 169291025
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-4'-yldibenzofuran-4-yl)pyrimidine
CID 159421196
2,4-diphenyl-6-(4-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)pyrimidine
CID 161309935

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]?
The IUPAC name of 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] (CID 154962922) is 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane].
What is the SMILES notation for 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]?
The canonical SMILES for 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5c(c6ccccc6c43)-c3ccccc3C53CCCCC3)n2)cc1.
What is the InChIKey of 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]?
The InChIKey is LHTXEQVPXXXEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-4-17-32(18-5-1)40-30-41(33-19-6-2-7-20-33)50-47(49-40)51-45-34-21-9-8-16-31(34)26-27-38(45)43-44-42(35-22-10-11-23-36(35)46(43)51)37-24-12-13-25-39(37)48(44)28-14-3-15-29-48/h1-2,4-13,16-27,30H,3,14-15,28-29H2.
What are the key properties of 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]?
18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] has a molecular weight of 653.83 g/mol, XLogP of 12.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane] is sourced from PubChem (CID 154962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).