5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine

C33H29N7O2P2 — CID 163699204

IUPAC5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine
SMILESCc1c(N)c(N)c(-c2ccc3oc4ccc5c(-c6c(N)c(N)c(N)c(N)c6P)ccc6oc7ccc2c3c7-c4c65)c(P)c1N
InChIInChI=1S/C33H29N7O2P2/c1-10-25(34)27(36)21(32(43)26(10)35)13-4-6-15-19-11(13)2-8-17-23(19)24-18(41-15)9-3-12-14(5-7-16(42-17)20(12)24)22-28(37)29(38)30(39)31(40)33(22)44/h2-9H,34-40,43-44H2,1H3
InChIKeyJZNHOCTWWNHKAA-UHFFFAOYSA-N
MW617.59 g/mol
LogP5.75
Rot. Bonds2

About 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine

5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine (PubChem CID 163699204) has the molecular formula C33H29N7O2P2 and a molecular weight of 617.59 g/mol. Its IUPAC name is 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine.

Molecular Properties

Compound Name5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine
PubChem CID163699204
Molecular FormulaC33H29N7O2P2
Molecular Weight617.59 g/mol
Exact Mass617.19
IUPAC Name5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine
SMILESCc1c(N)c(N)c(-c2ccc3oc4ccc5c(-c6c(N)c(N)c(N)c(N)c6P)ccc6oc7ccc2c3c7-c4c65)c(P)c1N
InChIInChI=1S/C33H29N7O2P2/c1-10-25(34)27(36)21(32(43)26(10)35)13-4-6-15-19-11(13)2-8-17-23(19)24-18(41-15)9-3-12-14(5-7-16(42-17)20(12)24)22-28(37)29(38)30(39)31(40)33(22)44/h2-9H,34-40,43-44H2,1H3
InChIKeyJZNHOCTWWNHKAA-UHFFFAOYSA-N
XLogP5.75
TPSA208.42 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 55.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine with MolForge

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Related Compounds

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CID 163738273
7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 90444772
5-[3,5-bis(2,3,4,5-tetraamino-6-methylphenyl)phenyl]-6-methylbenzene-1,2,3,4-tetramine
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16,25-dimethyl-17,24-bis(2-methylphenyl)-6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15(20),16,18,21(26),22,24,28(36),29,31,33,37-octadecaene
CID 146383205
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
1,2,3,4,5,6,8-heptaamino-7-methylxanthen-9-one
CID 163595031
5,14-bis(5-methylthiophen-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 102424305
4,5-dimethyl-1-naphthalen-1-ylnaphthalene-2,3-diamine
CID 172847856
2-(2-trimethylsilylphenyl)dibenzofuran-1-amine
CID 174895023
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
CID 176729850
4-(10-phenanthren-4-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265069

Frequently Asked Questions

What is the IUPAC name of 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine?
The IUPAC name of 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine (CID 163699204) is 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine.
What is the SMILES notation for 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine?
The canonical SMILES for 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine is Cc1c(N)c(N)c(-c2ccc3oc4ccc5c(-c6c(N)c(N)c(N)c(N)c6P)ccc6oc7ccc2c3c7-c4c65)c(P)c1N.
What is the InChIKey of 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine?
The InChIKey is JZNHOCTWWNHKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2P2/c1-10-25(34)27(36)21(32(43)26(10)35)13-4-6-15-19-11(13)2-8-17-23(19)24-18(41-15)9-3-12-14(5-7-16(42-17)20(12)24)22-28(37)29(38)30(39)31(40)33(22)44/h2-9H,34-40,43-44H2,1H3.
What are the key properties of 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine?
5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine has a molecular weight of 617.59 g/mol, XLogP of 5.75, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phosphanyl-6-[16-(2,3,5-triamino-4-methyl-6-phosphanylphenyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl]benzene-1,2,3,4-tetramine is sourced from PubChem (CID 163699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).