2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine

C73H46N4 — CID 140927693

IUPAC2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine
SMILESC1=Cc2cc3c(cc2C2(c4cc5c(cc41)C(c1ccccc1)(c1ccccc1)c1cc(-c4ncccn4)ccc1-5)c1ccccc1-c1ccccc12)-c1ccc(-c2ncccn2)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C73H46N4/c1-5-19-51(20-6-1)71(52-21-7-2-8-22-52)65-43-49(69-74-37-17-38-75-69)33-35-57(65)59-45-63-47(41-67(59)71)31-32-48-42-68-60(46-64(48)73(63)61-29-15-13-27-55(61)56-28-14-16-30-62(56)73)58-36-34-50(70-76-39-18-40-77-70)44-66(58)72(68,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-46H
InChIKeyFBUYYCINUCDPIZ-UHFFFAOYSA-N
MW979.20 g/mol
LogP16.17
Rot. Bonds6

About 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine

2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine (PubChem CID 140927693) has the molecular formula C73H46N4 and a molecular weight of 979.20 g/mol. Its IUPAC name is 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine.

Molecular Properties

Compound Name2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine
PubChem CID140927693
Molecular FormulaC73H46N4
Molecular Weight979.20 g/mol
Exact Mass978.37
IUPAC Name2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine
SMILESC1=Cc2cc3c(cc2C2(c4cc5c(cc41)C(c1ccccc1)(c1ccccc1)c1cc(-c4ncccn4)ccc1-5)c1ccccc1-c1ccccc12)-c1ccc(-c2ncccn2)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C73H46N4/c1-5-19-51(20-6-1)71(52-21-7-2-8-22-52)65-43-49(69-74-37-17-38-75-69)33-35-57(65)59-45-63-47(41-67(59)71)31-32-48-42-68-60(46-64(48)73(63)61-29-15-13-27-55(61)56-28-14-16-30-62(56)73)58-36-34-50(70-76-39-18-40-77-70)44-66(58)72(68,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-46H
InChIKeyFBUYYCINUCDPIZ-UHFFFAOYSA-N
XLogP16.17
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.20
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine with MolForge

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Related Compounds

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CID 10450082
2-[4-(9H-Fluoren-4-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 44304314
2-[4-(9H-Fluoren-2-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 15384397
N'-pyrimidin-2-yl-N-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)propane-1,3-diamine
CID 44296016
2-[2,6-bis[(E)-2-phenylethenyl]phenyl]pyrimidine
CID 57577801
2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
N-(4-fluorophenyl)-N-[7-[(E)-2-[7-[(E)-2-[7-(4-fluoro-N-pyridin-2-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]pyridin-2-amine
CID 59245979
4,6-Diphenyl-2-[5-(9-phenanthryl)-3-(3-pyridyl)phenyl]-1,3,5-triazine
CID 86669952
1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyrimidin-4-yl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799068
1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyrimidin-2-yl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799069
N-[4-[7-[4-[2-fluoro-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]benzo[k]fluoranthen-12-yl]phenyl]-N-phenylpyrimidin-4-amine
CID 89799104
N-[4-[7-[4-[2-fluoro-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]benzo[k]fluoranthen-12-yl]phenyl]-N-phenylpyrimidin-2-amine
CID 89799108

Frequently Asked Questions

What is the IUPAC name of 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?
The IUPAC name of 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine (CID 140927693) is 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine.
What is the SMILES notation for 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?
The canonical SMILES for 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine is C1=Cc2cc3c(cc2C2(c4cc5c(cc41)C(c1ccccc1)(c1ccccc1)c1cc(-c4ncccn4)ccc1-5)c1ccccc1-c1ccccc12)-c1ccc(-c2ncccn2)cc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?
The InChIKey is FBUYYCINUCDPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N4/c1-5-19-51(20-6-1)71(52-21-7-2-8-22-52)65-43-49(69-74-37-17-38-75-69)33-35-57(65)59-45-63-47(41-67(59)71)31-32-48-42-68-60(46-64(48)73(63)61-29-15-13-27-55(61)56-28-14-16-30-62(56)73)58-36-34-50(70-76-39-18-40-77-70)44-66(58)72(68,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-46H.
What are the key properties of 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine?
2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine has a molecular weight of 979.20 g/mol, XLogP of 16.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12',12',21',21'-tetraphenyl-24'-pyrimidin-2-ylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.05,13.06,11.020,28.022,27]nonacosa-1(29),3,5(13),6(11),7,9,14,16,18,20(28),22(27),23,25-tridecaene]-9'-yl)pyrimidine is sourced from PubChem (CID 140927693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).