11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole

C48H35N3 — CID 156577207

IUPAC11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole
SMILESc1ccc(-c2nccc(-n3c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC8CC5C86C7)cc4c4ccc5ccccc5c43)n2)cc1
InChIInChI=1S/C48H35N3/c1-2-9-30(10-3-1)46-49-21-20-44(50-46)51-41-19-16-32(25-38(41)36-17-14-29-8-4-5-11-34(29)45(36)51)31-15-18-40-37(24-31)35-12-6-7-13-39(35)48(40)42-23-28-22-33-26-43(48)47(33,42)27-28/h1-21,24-25,28,33,42-43H,22-23,26-27H2
InChIKeyWFVQIHIJUYOSNK-UHFFFAOYSA-N
MW653.83 g/mol
LogP11.39
Rot. Bonds3

About 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole

11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole (PubChem CID 156577207) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole.

Molecular Properties

Compound Name11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole
PubChem CID156577207
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole
SMILESc1ccc(-c2nccc(-n3c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC8CC5C86C7)cc4c4ccc5ccccc5c43)n2)cc1
InChIInChI=1S/C48H35N3/c1-2-9-30(10-3-1)46-49-21-20-44(50-46)51-41-19-16-32(25-38(41)36-17-14-29-8-4-5-11-34(29)45(36)51)31-15-18-40-37(24-31)35-12-6-7-13-39(35)48(40)42-23-28-22-33-26-43(48)47(33,42)27-28/h1-21,24-25,28,33,42-43H,22-23,26-27H2
InChIKeyWFVQIHIJUYOSNK-UHFFFAOYSA-N
XLogP11.39
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 ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
9-(3-naphthalen-2-ylquinoxalin-2-yl)-3-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylcarbazole
CID 156577219
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 164819419
3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene
CID 156573307
9-pyridin-2-yl-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156577225
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
9-phenyl-N-[2-phenyl-4-[6'-(2-phenyl-N-[9-[3-[6-[N-(2-phenylphenyl)-4-(4-phenylphenyl)anilino]spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl]phenyl]carbazol-3-yl]anilino)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-N-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylcarbazol-2-amine
CID 156568180
6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-1-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole
CID 145327459
N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylphenyl)dibenzothiophen-3-amine
CID 156567823
9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-2-ylphenyl)carbazol-4-amine
CID 170304350
CID 159982041
CID 159982041
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene-15,2'-adamantane];12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];24-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene-3,2'-adamantane];24-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 165022177

Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole?
The IUPAC name of 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole (CID 156577207) is 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole.
What is the SMILES notation for 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole?
The canonical SMILES for 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole is c1ccc(-c2nccc(-n3c4ccc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC8CC5C86C7)cc4c4ccc5ccccc5c43)n2)cc1.
What is the InChIKey of 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole?
The InChIKey is WFVQIHIJUYOSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-2-9-30(10-3-1)46-49-21-20-44(50-46)51-41-19-16-32(25-38(41)36-17-14-29-8-4-5-11-34(29)45(36)51)31-15-18-40-37(24-31)35-12-6-7-13-39(35)48(40)42-23-28-22-33-26-43(48)47(33,42)27-28/h1-21,24-25,28,33,42-43H,22-23,26-27H2.
What are the key properties of 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole?
11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole has a molecular weight of 653.83 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole is sourced from PubChem (CID 156577207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).