1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]

C49H46 — CID 164748953

IUPAC1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(-c5ccccc5)cccc3c12)C4c1ccccc1
InChIInChI=1S/C49H46/c1-5-31(6-2)36-27-37(32(7-3)8-4)30-49(29-36)43-26-25-35-21-15-24-40-44(34-19-13-10-14-20-34)42-28-41-38(33-17-11-9-12-18-33)22-16-23-39(41)48(49)46(42)47(43)45(35)40/h9-29,31-32,44H,5-8,30H2,1-4H3
InChIKeyBBXYXCJNXUEHDR-UHFFFAOYSA-N
MW634.91 g/mol
LogP13.55
Rot. Bonds8

About 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]

1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] (PubChem CID 164748953) has the molecular formula C49H46 and a molecular weight of 634.91 g/mol. Its IUPAC name is 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene].

Molecular Properties

Compound Name1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
PubChem CID164748953
Molecular FormulaC49H46
Molecular Weight634.91 g/mol
Exact Mass634.36
IUPAC Name1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(-c5ccccc5)cccc3c12)C4c1ccccc1
InChIInChI=1S/C49H46/c1-5-31(6-2)36-27-37(32(7-3)8-4)30-49(29-36)43-26-25-35-21-15-24-40-44(34-19-13-10-14-20-34)42-28-41-38(33-17-11-9-12-18-33)22-16-23-39(41)48(49)46(42)47(43)45(35)40/h9-29,31-32,44H,5-8,30H2,1-4H3
InChIKeyBBXYXCJNXUEHDR-UHFFFAOYSA-N
XLogP13.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] with MolForge

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Related Compounds

6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
CID 164749221
1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
CID 164748345
CID 164749009
CID 164749009
3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815761
12-(3,5-diphenylphenyl)-16-phenylhexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 159880784
9-[4-[3-[4-(9H-fluoren-9-yl)phenyl]-5-naphthalen-1-ylphenyl]phenyl]-9H-fluorene
CID 58556083
1,5-dicyclohexyl-2,4,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-6,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
CID 164748621
11,11-dimethyl-3-[10-[4-(9-phenyl-9H-fluoren-3-yl)phenyl]anthracen-9-yl]benzo[b]fluorene
CID 159290426
11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene
CID 160532440
N-[4-(9,9-dimethyl-4-phenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 131994078
21,21-dimethyl-17-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 160532441
2-(5-phenanthren-3-yl-9-phenyl-9H-fluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 155115035

Frequently Asked Questions

What is the IUPAC name of 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The IUPAC name of 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] (CID 164748953) is 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene].
What is the SMILES notation for 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The canonical SMILES for 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(-c5ccccc5)cccc3c12)C4c1ccccc1.
What is the InChIKey of 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The InChIKey is BBXYXCJNXUEHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46/c1-5-31(6-2)36-27-37(32(7-3)8-4)30-49(29-36)43-26-25-35-21-15-24-40-44(34-19-13-10-14-20-34)42-28-41-38(33-17-11-9-12-18-33)22-16-23-39(41)48(49)46(42)47(43)45(35)40/h9-29,31-32,44H,5-8,30H2,1-4H3.
What are the key properties of 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] has a molecular weight of 634.91 g/mol, XLogP of 13.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] is sourced from PubChem (CID 164748953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).