2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene

C30H17Br — CID 134983597

IUPAC2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene
SMILESBrc1c2ccc3ccc4ccccc4c3c2cc2ccc3ccc4ccccc4c3c12
InChIInChI=1S/C30H17Br/c31-30-25-16-15-20-11-9-18-5-1-3-7-23(18)27(20)26(25)17-22-14-13-21-12-10-19-6-2-4-8-24(19)28(21)29(22)30/h1-17H
InChIKeyLKMOJVSXQHQXJH-UHFFFAOYSA-N
MW457.37 g/mol
LogP9.37
Rot. Bonds

About 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene

2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene (PubChem CID 134983597) has the molecular formula C30H17Br and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene.

Molecular Properties

Compound Name2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene
PubChem CID134983597
Molecular FormulaC30H17Br
Molecular Weight457.37 g/mol
Exact Mass456.05
IUPAC Name2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene
SMILESBrc1c2ccc3ccc4ccccc4c3c2cc2ccc3ccc4ccccc4c3c12
InChIInChI=1S/C30H17Br/c31-30-25-16-15-20-11-9-18-5-1-3-7-23(18)27(20)26(25)17-22-14-13-21-12-10-19-6-2-4-8-24(19)28(21)29(22)30/h1-17H
InChIKeyLKMOJVSXQHQXJH-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene with MolForge

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Related Compounds

heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
benzo[c]phenanthrene;chrysene
CID 161372898
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
1,2-dibromopyranthrene
CID 20551485
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
1,2,3,4-tetrabromopyranthrene
CID 87207696
5-naphthalen-2-ylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 140710779
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215

Frequently Asked Questions

What is the IUPAC name of 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene?
The IUPAC name of 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene (CID 134983597) is 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene.
What is the SMILES notation for 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene?
The canonical SMILES for 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene is Brc1c2ccc3ccc4ccccc4c3c2cc2ccc3ccc4ccccc4c3c12.
What is the InChIKey of 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene?
The InChIKey is LKMOJVSXQHQXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br/c31-30-25-16-15-20-11-9-18-5-1-3-7-23(18)27(20)26(25)17-22-14-13-21-12-10-19-6-2-4-8-24(19)28(21)29(22)30/h1-17H.
What are the key properties of 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene?
2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene has a molecular weight of 457.37 g/mol, XLogP of 9.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 134983597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).