25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]

C51H60 — CID 168815200

IUPAC25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]
SMILESCCC(CC)C1=CC2(c3ccc4c(c3-c3cc(C(C)(C)C)c5ccccc5c32)C(C)(C)C2=C4Cc3ccccc32)C(C(C)C)C(C(CC)CC)=C1
InChIInChI=1S/C51H60/c1-12-31(13-2)34-27-39(32(14-3)15-4)45(30(5)6)51(29-34)42-25-24-38-40-26-33-20-16-17-21-35(33)46(40)50(10,11)48(38)44(42)41-28-43(49(7,8)9)36-22-18-19-23-37(36)47(41)51/h16-25,27-32,45H,12-15,26H2,1-11H3
InChIKeyVUPRVBDDDUTFLV-UHFFFAOYSA-N
MW673.04 g/mol
LogP14.17
Rot. Bonds7

About 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]

25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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] (PubChem CID 168815200) has the molecular formula C51H60 and a molecular weight of 673.04 g/mol. Its IUPAC name is 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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].

Molecular Properties

Compound Name25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]
PubChem CID168815200
Molecular FormulaC51H60
Molecular Weight673.04 g/mol
Exact Mass672.47
IUPAC Name25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]
SMILESCCC(CC)C1=CC2(c3ccc4c(c3-c3cc(C(C)(C)C)c5ccccc5c32)C(C)(C)C2=C4Cc3ccccc32)C(C(C)C)C(C(CC)CC)=C1
InChIInChI=1S/C51H60/c1-12-31(13-2)34-27-39(32(14-3)15-4)45(30(5)6)51(29-34)42-25-24-38-40-26-33-20-16-17-21-35(33)46(40)50(10,11)48(38)44(42)41-28-43(49(7,8)9)36-22-18-19-23-37(36)47(41)51/h16-25,27-32,45H,12-15,26H2,1-11H3
InChIKeyVUPRVBDDDUTFLV-UHFFFAOYSA-N
XLogP14.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.04
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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] with MolForge

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Related Compounds

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
11,11-dimethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 145100459
5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]
CID 171741799
12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815364
2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]
CID 168815282
2,3-ditert-butyl-10H-anthracen-9-one
CID 58769690
12',12',21',23'-tetramethyl-1,2,3-tri(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815256
2,12,12-trimethyl-7H-indeno[1,2-a]fluorene
CID 142054010
2-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)propyl]-9H-fluorene
CID 91015575
2-(12,12-dimethyl-7H-indeno[1,2-a]fluoren-4-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 138646355
7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 123245824
9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene
CID 170050303

Frequently Asked Questions

What is the IUPAC name of 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]?
The IUPAC name of 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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 168815200) is 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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].
What is the SMILES notation for 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]?
The canonical SMILES for 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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] is CCC(CC)C1=CC2(c3ccc4c(c3-c3cc(C(C)(C)C)c5ccccc5c32)C(C)(C)C2=C4Cc3ccccc32)C(C(C)C)C(C(CC)CC)=C1.
What is the InChIKey of 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]?
The InChIKey is VUPRVBDDDUTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60/c1-12-31(13-2)34-27-39(32(14-3)15-4)45(30(5)6)51(29-34)42-25-24-38-40-26-33-20-16-17-21-35(33)46(40)50(10,11)48(38)44(42)41-28-43(49(7,8)9)36-22-18-19-23-37(36)47(41)51/h16-25,27-32,45H,12-15,26H2,1-11H3.
What are the key properties of 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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]?
25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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] has a molecular weight of 673.04 g/mol, XLogP of 14.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[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] is sourced from PubChem (CID 168815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).