6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine

C69H86N2 — CID 163532275

IUPAC6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine
SMILESC1=CC2=C(CC1)CC1C=CCCC1C2C1C=CC(C2(C3C=CC(C4C5=C(CCCC5)C(C5CC(C6=CCCCC6)N=C(C6CC=CCC6)N5)=C5CCC=CC54)CC3)C3=CCCC=C3C3CCCC=C32)CC1
InChIInChI=1S/C69H86N2/c1-3-19-45(20-4-1)63-44-64(71-68(70-63)48-21-5-2-6-22-48)67-59-31-13-11-29-57(59)66(58-30-12-14-32-60(58)67)47-37-41-52(42-38-47)69(61-33-17-15-27-55(61)56-28-16-18-34-62(56)69)51-39-35-46(36-40-51)65-53-25-9-7-23-49(53)43-50-24-8-10-26-54(50)65/h2,5,7,10-11,19,23,26-27,29,33-35,37,39,41,46-49,51-53,56-57,63-66H,1,3-4,6,8-9,12-18,20-22,24-25,28,30-32,36,38,40,42-44H2,(H,70,71)
InChIKeyDTZFIYKCQLXWMM-UHFFFAOYSA-N
MW943.46 g/mol
LogP17.52
Rot. Bonds7

About 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine

6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine (PubChem CID 163532275) has the molecular formula C69H86N2 and a molecular weight of 943.46 g/mol. Its IUPAC name is 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine
PubChem CID163532275
Molecular FormulaC69H86N2
Molecular Weight943.46 g/mol
Exact Mass942.68
IUPAC Name6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine
SMILESC1=CC2=C(CC1)CC1C=CCCC1C2C1C=CC(C2(C3C=CC(C4C5=C(CCCC5)C(C5CC(C6=CCCCC6)N=C(C6CC=CCC6)N5)=C5CCC=CC54)CC3)C3=CCCC=C3C3CCCC=C32)CC1
InChIInChI=1S/C69H86N2/c1-3-19-45(20-4-1)63-44-64(71-68(70-63)48-21-5-2-6-22-48)67-59-31-13-11-29-57(59)66(58-30-12-14-32-60(58)67)47-37-41-52(42-38-47)69(61-33-17-15-27-55(61)56-28-16-18-34-62(56)69)51-39-35-46(36-40-51)65-53-25-9-7-23-49(53)43-50-24-8-10-26-54(50)65/h2,5,7,10-11,19,23,26-27,29,33-35,37,39,41,46-49,51-53,56-57,63-66H,1,3-4,6,8-9,12-18,20-22,24-25,28,30-32,36,38,40,42-44H2,(H,70,71)
InChIKeyDTZFIYKCQLXWMM-UHFFFAOYSA-N
XLogP17.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.46
LogP ≤ 517.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine (CID 163532275) is 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine is C1=CC2=C(CC1)CC1C=CCCC1C2C1C=CC(C2(C3C=CC(C4C5=C(CCCC5)C(C5CC(C6=CCCCC6)N=C(C6CC=CCC6)N5)=C5CCC=CC54)CC3)C3=CCCC=C3C3CCCC=C32)CC1.
What is the InChIKey of 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is DTZFIYKCQLXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86N2/c1-3-19-45(20-4-1)63-44-64(71-68(70-63)48-21-5-2-6-22-48)67-59-31-13-11-29-57(59)66(58-30-12-14-32-60(58)67)47-37-41-52(42-38-47)69(61-33-17-15-27-55(61)56-28-16-18-34-62(56)69)51-39-35-46(36-40-51)65-53-25-9-7-23-49(53)43-50-24-8-10-26-54(50)65/h2,5,7,10-11,19,23,26-27,29,33-35,37,39,41,46-49,51-53,56-57,63-66H,1,3-4,6,8-9,12-18,20-22,24-25,28,30-32,36,38,40,42-44H2,(H,70,71).
What are the key properties of 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine?
6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 943.46 g/mol, XLogP of 17.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[4-[9-[4-(1,2,4a,5,6,9,9a,10-octahydroanthracen-9-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrofluoren-9-yl]cyclohex-2-en-1-yl]-1,2,3,4,7,8,10,10a-octahydroanthracen-9-yl]-4-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 163532275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).