(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne

C30H22 — CID 177392164

IUPAC(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne
SMILESCCCCc1c2c#cc3ccccc3c#cc3ccccc3cc-2c2ccccc12
InChIInChI=1S/C30H22/c1-2-3-14-26-27-15-8-9-16-28(27)30-21-25-13-7-6-12-24(25)18-17-22-10-4-5-11-23(22)19-20-29(26)30/h4-13,15-16,21H,2-3,14H2,1H3/b25-21-,30-21-
InChIKeyMXWZNHITVHASPC-FRXTXXQVSA-N
MW382.51 g/mol
LogP7.92
Rot. Bonds3

About (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne

(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne (PubChem CID 177392164) has the molecular formula C30H22 and a molecular weight of 382.51 g/mol. Its IUPAC name is (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne.

Molecular Properties

Compound Name(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne
PubChem CID177392164
Molecular FormulaC30H22
Molecular Weight382.51 g/mol
Exact Mass382.17
IUPAC Name(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne
SMILESCCCCc1c2c#cc3ccccc3c#cc3ccccc3cc-2c2ccccc12
InChIInChI=1S/C30H22/c1-2-3-14-26-27-15-8-9-16-28(27)30-21-25-13-7-6-12-24(25)18-17-22-10-4-5-11-23(22)19-20-29(26)30/h4-13,15-16,21H,2-3,14H2,1H3/b25-21-,30-21-
InChIKeyMXWZNHITVHASPC-FRXTXXQVSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne with MolForge

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Related Compounds

9,10-dibutylanthracene
CID 605822
63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
CID 102299438
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
1,2,3,4-tetrabutylpentacene
CID 22061721
33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
CID 122220877
9-butyl-10-methylanthracene
CID 22754688
1,2,3-trioctylnaphthalene
CID 20513034
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
CID 102306152
CID 102306152
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
1,2-dibutylnaphthalene;naphthalene
CID 157292740
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901

Frequently Asked Questions

What is the IUPAC name of (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne?
The IUPAC name of (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne (CID 177392164) is (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne.
What is the SMILES notation for (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne?
The canonical SMILES for (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne is CCCCc1c2c#cc3ccccc3c#cc3ccccc3cc-2c2ccccc12.
What is the InChIKey of (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne?
The InChIKey is MXWZNHITVHASPC-FRXTXXQVSA-N. The full InChI is InChI=1S/C30H22/c1-2-3-14-26-27-15-8-9-16-28(27)30-21-25-13-7-6-12-24(25)18-17-22-10-4-5-11-23(22)19-20-29(26)30/h4-13,15-16,21H,2-3,14H2,1H3/b25-21-,30-21-.
What are the key properties of (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne?
(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne has a molecular weight of 382.51 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne is sourced from PubChem (CID 177392164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).