hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene

C22H14 — CID 624084

IUPAChexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene
SMILESc1ccc2c(c1)-c1ccc3c4c1c-2cc1cccc(c14)CC3
InChIInChI=1S/C22H14/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-7,10-12H,8-9H2
InChIKeyBEWANHDWFMSHDG-UHFFFAOYSA-N
MW278.35 g/mol
LogP5.74
Rot. Bonds

About hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene

hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene (PubChem CID 624084) has the molecular formula C22H14 and a molecular weight of 278.35 g/mol. Its IUPAC name is hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene.

Molecular Properties

Compound Namehexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene
PubChem CID624084
Molecular FormulaC22H14
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Namehexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene
SMILESc1ccc2c(c1)-c1ccc3c4c1c-2cc1cccc(c14)CC3
InChIInChI=1S/C22H14/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-7,10-12H,8-9H2
InChIKeyBEWANHDWFMSHDG-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroacenaphthylene
CID 161018660
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
anthracene;fluoranthene;9H-fluorene
CID 162240077
fluoranthene
CID 139203734
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874
fluoranthen-2-amine
CID 25757
benzo[a]pyrene;benzo[k]fluoranthene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 172768379
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
2-(1,2-dihydroacenaphthylen-5-yl)aniline
CID 114939446
anthracene;1,2-dihydroacenaphthylene;perylene
CID 161092336
2,9-diphenylfluoranthene
CID 174565991

Frequently Asked Questions

What is the IUPAC name of hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene?
The IUPAC name of hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene (CID 624084) is hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene.
What is the SMILES notation for hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene?
The canonical SMILES for hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene is c1ccc2c(c1)-c1ccc3c4c1c-2cc1cccc(c14)CC3.
What is the InChIKey of hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene?
The InChIKey is BEWANHDWFMSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-7,10-12H,8-9H2.
What are the key properties of hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene?
hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene has a molecular weight of 278.35 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),14,16,18-decaene is sourced from PubChem (CID 624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).